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| CAS No.: | 129453-61-8 |
|---|---|
| Name: | Fulvestrant |
| Molecular Structure: | |
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| Formula: | C32H47F5O3S |
| Molecular Weight: | 606.781 |
| Synonyms: | Faslodex;Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7a,17b)-;ICI 182780;ZD 182780;ZD 9238;ZM 182780; |
| EINECS: | 642-998-6 |
| Density: | 1.201 g/cm3 |
| Melting Point: | 104-106°C |
| Boiling Point: | 674.8 °C at 760 mmHg |
| Flash Point: | 361.9 °C |
| Appearance: | white powder |
| PSA: | 76.74000 |
| LogP: | 9.54830 |
(+)-(7α)-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5(10)-triene-3,17β-diol
fulvestrant
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetic acid In water; ethyl acetate at 40℃; for 4h; Inert atmosphere; Schlenk technique; | 95% |
| Stage #1: (+)-(7α)-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5(10)-triene-3,17β-diol With β‐cyclodextrin In water; acetone at 20 - 60℃; for 0.5h; Stage #2: With N-Bromosuccinimide In water; acetone at 40℃; for 10h; Temperature; | 87% |
| With dihydrogen peroxide; acetic acid In water; ethyl acetate for 6 - 8h; | 85% |
fulvestrant
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetic acid In ethyl acetate | 82% |
(7R,13S)-3-methoxy-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
fulvestrant
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride; thiourea In dichloromethane at 20 - 55℃; Product distribution / selectivity; | 32% |
ICI 182,780-17β-acetate
fulvestrant
| Conditions | Yield |
|---|---|
| With methanol; potassium hydroxide at 20℃; for 3h; Product distribution / selectivity; |
fulvestrant
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water; acetic acid; ethyl acetate at 23℃; for 8h; Large scale reaction; | 88.4 kg |
4,4,5,5,5-pentafluorpentan-1-ol
fulvestrant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2: isopropyl alcohol / 10 h / Reflux; Inert atmosphere 3: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 4: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 5: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 17 h / 0 - 20 °C 2.1: potassium tert-butylate / tetrahydrofuran; methanol / 70 °C 3.1: hydrogenchloride / dichloromethane; methanol; water / 1 h 3.2: Reflux 4.1: acetic acid; dihydrogen peroxide / water; ethyl acetate View Scheme | |
| Multi-step reaction with 4 steps 1: triethylamine; dmap / dichloromethane / 1 h / -10 °C 2: ethanol / 6 h / 65 °C 3: N,N-dimethyl-formamide / 20 °C 4: acetic acid; dihydrogen peroxide / ethyl acetate View Scheme |
1-methanesulfonyloxy-4,4,5,5,5-pentafluoropentane
fulvestrant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: isopropyl alcohol / 10 h / Reflux; Inert atmosphere 2: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 3: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 4: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme | |
| Multi-step reaction with 3 steps 1: ethanol / Reflux 2: sodium hydroxide / water; methanol / 24 h / Inert atmosphere; Reflux 3: sodium periodate / water; methanol / 24 h / 20 °C / Cooling with ice View Scheme |
19-nortestosterone
fulvestrant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: potassium acetate; oxygen / N,N-dimethyl-formamide / 12 h / 20 - 120 °C / 6000.6 Torr / Autoclave 2.1: trichlorophosphate / dichloromethane / 4 h / 35 °C 3.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 3.2: 3 h / 10 - 100 °C 4.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 5.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 6.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 7.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: toluene-4-sulfonic acid / 1 h / Reflux 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere 2.2: 2 h / 0 °C / Reflux; Inert atmosphere 3.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere 3.2: 0.5 h / -20 - 20 °C 4.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C 5.1: water; sodium hydroxide / methanol / 5 h / 20 °C 6.1: 2,2-dimethoxy-2-phenylacetophenone / chloroform / 5 h / 20 °C / Inert atmosphere; UV-irradiation 7.1: acetic acid; dihydrogen peroxide / ethyl acetate / 16 h / 20 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: toluene-4-sulfonic acid / 1 h / Reflux 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere 2.2: 2 h / 0 °C / Reflux; Inert atmosphere 3.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere 3.2: 0.5 h / -20 - 20 °C 4.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C 5.1: 2,2-dimethoxy-2-phenylacetophenone / chloroform / 5 h / 20 °C / Inert atmosphere; UV-irradiation 6.1: water; sodium hydroxide / methanol / 5 h / 20 °C 7.1: acetic acid; dihydrogen peroxide / ethyl acetate / 16 h / 20 °C View Scheme |
6-ketoestradiol
fulvestrant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: trichlorophosphate / dichloromethane / 4 h / 35 °C 2.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 2.2: 3 h / 10 - 100 °C 3.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 4.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 5.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 6.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme |
fulvestrant
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 1.2: 3 h / 10 - 100 °C 2.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 3.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 4.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 5.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme |
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Structure of Fulvestrant (CAS NO.129453-61-8):
IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16,
17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Formula: C32H47F5O3S
Molar Mass: 606.77 g/mol
Flash Point: 361.9 °C
Boiling Point: 674.8°C at 760 mmHg
Vapour Pressure: 3.95E-19 mmHg at 25 °C
Density: 1.201 g/cm3
Storage Temp.: 2-8 °C
Index of Refraction: 1.521
Molar Refractivity: 154.04 cm3
Molar Volume: 505.1 cm3
Surface Tension: 41.9 dyne/cm
XLogP3: 9.2
H-Bond Donor: 2
H-Bond Acceptor: 8
Rotatable Bond Count: 14
Tautomer Count: 9
Exact Mass: 606.316607
MonoIsotopic Mass: 606.316607
Topological Polar Surface Area: 57.5
Heavy Atom Count: 41
Canonical SMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-27+,28+,29-,30+,41/m1/s1
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals; Nuclear Receptors
Fulvestrant (CAS NO.129453-61-8) is indicated for the treatment of hormone receptor positive metastatic breast cancer in postmenopausal women with disease progression following anti-estrogen therapy.
RTECS: KG7623000
Fulvestrant (CAS NO.129453-61-8) is also named as 7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol ; CCRIS 8741 ; Faslodex ; HSDB 7658 ; ICI 182,780 ; ICI 182780 ; UNII-22X328QOC4 ; ZM 182780 . Fulvestrant (CAS NO.129453-61-8) is white powder.
