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| CAS No.: | 15183-37-6 |
|---|---|
| Name: | Estetrol |
| Molecular Structure: | |
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| Formula: | C18H24O4 |
| Molecular Weight: | 304.386 |
| Synonyms: | Estra-1,3,5(10)-triene-3,15,16,17-tetrol, (15α,16α,17β)-;15a-Hydroxyestriol;(15α,16α,17β)-estra-1,3,5(10)-triene-3,15,16,17-tetrol;(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol; |
| Density: | 1.343 g/cm3 |
| Melting Point: | 233-236°C |
| Boiling Point: | 491.9 °C at 760 mmHg |
| Flash Point: | 231.7 °C |
| PSA: | 80.92000 |
| LogP: | 1.55080 |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol at 20 - 25℃; for 3h; Inert atmosphere; | 97.22% |
| With potassium carbonate at 25℃; for 4h; | 13 g |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol at 20 - 25℃; for 3h; Inert atmosphere; | 97% |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at 40 - 45℃; for 2h; | 94% |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol at 20℃; for 4h; | 92.5% |
| Stage #1: 17-acetyl estetrol With methanol; potassium carbonate at 20℃; for 4h; Stage #2: With hydrogenchloride In chloroform; water | 92.5% |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| Stage #1: 3-benzoyloxy-17β-(1-butoxyethoxy)estra-1,3,5(10),15-tetraene With trimethylamine-N-oxide In tetrahydrofuran at 50 - 55℃; Stage #2: With potassium carbonate In tetrahydrofuran; water | 91.7% |
| Multi-step reaction with 2 steps 1: trimethylamine-N-oxide / tetrahydrofuran / 50 - 55 °C 2: sodium hydroxide / methanol / 2 h / 40 - 45 °C View Scheme |
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| Stage #1: 3,17β-O-bis(tetrahydro-2H-pyran-2-yl)-Δ-15-estradiol With 4-methylmorpholine N-oxide In tetrahydrofuran at 20℃; Stage #2: With toluene-4-sulfonic acid at 40℃; pH=4; | 40% |
3,17β-diacetoxyestra-1,3,5(10)-triene-15α,16α-diol
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at 4℃; for 24h; | 21 mg |
15-dehydroestradiol 3,17-diacetate
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 46 percent / OsO4 / benzene; pyridine / Ambient temperature 2: 21 mg / 1 N NaOH / methanol / 24 h / 4 °C View Scheme |
15α-hydroxyestriol
Estrone
15α-hydroxyestriol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1.1: potassium carbonate / dichloromethane; methanol / 16 h / Reflux 2.1: triethylamine / dichloromethane / 1 h / 20 °C 3.1: oxygen / palladium diacetate / dichloromethane; dimethyl sulfoxide / 35 °C 4.1: cerium(III) chloride heptahydrate / tetrahydrofuran; methanol / 1 h / 20 °C 4.2: 2 h / 0 - 8 °C 5.1: pyridine / dmap / 2 h / 20 °C 6.1: trimethylamine-N-oxide / ~5percent w/w OsO4 on PVP / tetrahydrofuran / 50 °C 7.1: hydrogen / palladium 10% on activated carbon / methanol / 24 h / 20 °C / 760.05 Torr 8.1: potassium carbonate; methanol / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 10 steps 1: triethylamine / dichloromethane / 20 - 30 °C 2: orthoformic acid triethyl ester; toluene-4-sulfonic acid / 15 h / 35 °C 3: Pyridine hydrobromide / tetrahydrofuran; ethylene glycol / 0.67 h / 20 °C 4: potassium tert-butylate / dimethyl sulfoxide / 20 h / 40 - 45 °C 5: toluene-4-sulfonic acid / acetone / 1 h / 20 °C 6: cerium(III) chloride heptahydrate; sodium tetrahydroborate / tetrahydrofuran; methanol / 0.17 h / 0 - 5 °C 7: triethylamine / dichloromethane / 1 h / 10 - 30 °C / Inert atmosphere 8: toluene-4-sulfonic acid / tetrahydrofuran / 20 °C / Molecular sieve; Inert atmosphere 9: trimethylamine-N-oxide / tetrahydrofuran / 50 - 55 °C 10: sodium hydroxide / methanol / 2 h / 40 - 45 °C View Scheme | |
| Multi-step reaction with 8 steps 1.1: triethylamine / dichloromethane / 20 - 30 °C 2.1: orthoformic acid triethyl ester; toluene-4-sulfonic acid / 15 h / 35 °C 3.1: Pyridine hydrobromide / tetrahydrofuran; ethylene glycol / 0.67 h / 20 °C 4.1: potassium tert-butylate / dimethyl sulfoxide / 20 h / 40 - 45 °C 5.1: toluene-4-sulfonic acid / acetone / 1 h / 20 °C 6.1: cerium(III) chloride heptahydrate; sodium tetrahydroborate / tetrahydrofuran; methanol / 0.17 h / 0 - 5 °C 7.1: toluene-4-sulfonic acid / dichloromethane / 5 - 20 °C / Inert atmosphere; Molecular sieve 8.1: 4-methylmorpholine N-oxide / tetrahydrofuran / 20 °C 8.2: 40 °C / pH 4 View Scheme |
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The Estetrol, with the CAS registry number 15183-37-6, is also known as (15α,16α,17β)-estra-1,3,5(10)-triene-3,15,16,17-tetrol. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C18H24O4 and molecular weight is 304.38. What's more, its IUPAC name is (8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol. It is used as a metabolite of estradiol. It is an estrogenic steroid synthesized exclusively by the fetal liver during human pregnancy and reaching the maternal circulation through the placenta.
Physical properties of Estetrol are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 27.95; (6)ACD/BCF (pH 7.4): 27.91; (7)ACD/KOC (pH 5.5): 377.55; (8)ACD/KOC (pH 7.4): 377.02; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 82.68 cm3; (15)Molar Volume: 226.6 cm3; (16)Polarizability: 32.77×10-24cm3; (17)Surface Tension: 59.3 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 231.7 °C; (20)Enthalpy of Vaporization: 79.91 kJ/mol; (21)Boiling Point: 491.9 °C at 760 mmHg; (22)Vapour Pressure: 1.71E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O
(2)Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O
(3)InChI: InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
(4)InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N
