Docetaxal

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H55NO15
Molecular Weight	849.9159
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C6=CC=CC=C6

InChI

InChIKey=LEMYAXKYCOBYOJ-OAGWZNDDSA-N

InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C45H55NO15
Molecular Weight	849.9159
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:30:31 GMT 2025` Edited by `admin` on `Wed Apr 02 17:30:31 GMT 2025`
Record UNII	JZJ9Y4RJ4Q
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CX1409

Preferred Name

English

Docetaxal

Common Name

English

Benzenepropanoic acid, ?-[[(1,1-dimethylethoxy)carbonyl]amino]-?-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-

Systematic Name

English

Benzenepropanoic acid, ?-[[(1,1-dimethylethoxy)carbonyl]amino]-?-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl es

Systematic Name

English

(2aR,4S,4aS,6R,9S,11S,12S,12aR)-12-(benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,1

Systematic Name

English

10-Acetyldocetaxel

Systematic Name

English

PNU-101383

Code

English

10-Acetyltaxotere

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID20925105

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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CAS

125354-16-7

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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FDA UNII

JZJ9Y4RJ4Q

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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PUBCHEM

147895

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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