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Exatecan
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Name

Exatecan

 EINECS N/A
CAS No. 171335-80-1 Density 1.53 g/cm3
PSA 107.44000 LogP 3.17340
Solubility N/A Melting Point N/A
Formula C24H22FN3O4 Boiling Point 818.4 °C at 760 mmHg
Molecular Weight 435.455 Flash Point 448.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 171335-80-1 (Exatecan) Hazard Symbols N/A
Synonyms

10H,13H-Benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione,1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-,(1S-trans)-;DX 8951;Exatecan;

 

Exatecan Synthetic route

(18S,59S)-18-((benzyloxy)carbonyl)-59-((S)-2-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanamido)propanamido)-3,16,21,37,53,60,63,66,69-nonaoxo-1-phenyl-2,25,28,31,34,41,44,47,50-nonaoxa-17,22,38,54,61,64,67,70-octaazadoheptacontan-72-oic acid

171335-80-1

exatecan

C90H131FN14O29

Conditions
ConditionsYield
Stage #1: (18S,59S)-18-((benzyloxy)carbonyl)-59-((S)-2-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanamido)propanamido)-3,16,21,37,53,60,63,66,69-nonaoxo-1-phenyl-2,25,28,31,34,41,44,47,50-nonaoxa-17,22,38,54,61,64,67,70-octaazadoheptacontan-72-oic acid; exatecan With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20℃; for 6h;
Stage #2: With trifluoroacetic acid In dichloromethane for 1h;		72%
16841-19-3

1-hydroxy-cyclopentanecarboxylic acid

171335-80-1

exatecan

C30H30FN3O6

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;32.6%
611-71-2

(R)-Mandelic Acid

171335-80-1

exatecan

C32H28FN3O6

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;23.3%
594-61-6

2-methyllactic acid

171335-80-1

exatecan

C28H28FN3O6

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;20.8%
10326-41-7

D-Lactic acid

171335-80-1

exatecan

C27H26FN3O6

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;20.6%
3347-90-8

(2S)-2-hydroxybutanoic acid

171335-80-1

exatecan

C28H28FN3O6

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃;20.1%

(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid

171335-80-1

exatecan

C32H26F3N3O6

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;19.4%

C31H40N6O10

171335-80-1

exatecan

C55H60FN9O13

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 1.5h; Cooling with ice; Inert atmosphere;17%
27738-46-1

3,4-(methylenedioxy)mandelic acid

171335-80-1

exatecan

C33H28FN3O8

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;11.7%

C37H54N6O14

171335-80-1

exatecan

C61H74FN9O17

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;80 mg

Exatecan Specification

The systematic name of Exatecan is (1S,9S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione. With the CAS registry number 171335-80-1, it is also named as 10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-. The product's classification codes are Antineoplastic Agents; Antineoplastic Agents, Phytogenic; Enzyme Inhibitors. In addition, its molecular formula is C24H22FN3O4 and its molecular weight is 435.45. This chemical is a drug which is an analogue of camptothecin.

The other characteristics of Exatecan can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 7; (4)H bond donors: 3; (5)Freely Rotating Bonds: 3; (6)Polar Surface Area: 71.97 Å2; (7)Index of Refraction: 1.734; (8)Molar Refractivity: 113.62 cm3; (9)Molar Volume: 283.1 cm3; (10)Polarizability: 45.04×10-24cm3; (11)Surface Tension: 80.9 dyne/cm; (12)Density: 1.53 g/cm3; (13)Flash Point: 448.7 °C; (14)Enthalpy of Vaporization: 124.71 kJ/mol; (15)Boiling Point: 818.4 °C at 760 mmHg; (16)Vapour Pressure: 2.47E-28 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Fc2c(c6c1c(c5c(nc1c2)C=3N(C(=O)\C4=C(/C=3)[C@](O)(C(=O)OC4)CC)C5)[C@@H](N)CC6)C
(2)InChI:InChI=1/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
(3)InChIKey:ZVYVPGLRVWUPMP-FYSMJZIKBW
(4)Std. InChI:InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
(5)Std. InChIKey:ZVYVPGLRVWUPMP-FYSMJZIKSA-N

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