2'-Epi Docetaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C43H53NO14
Molecular Weight	807.8792
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C6=CC=CC=C6)C(C)=C([C@@H](O)C3=O)C5(C)C

InChI

InChIKey=ZDZOTLJHXYCWBA-KWUUUEAUSA-N

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32-,33-,35-,41+,42-,43+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C43H53NO14
Molecular Weight	807.8792
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 17:18:56 GMT 2025` Edited by `admin` on `Wed Apr 02 17:18:56 GMT 2025`
Record UNII	X9N27M888C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2?S,3?S)-Docetaxel

Preferred Name

English

2'-Epi Docetaxel

Common Name

English

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(Acetyloxy)-15-{[(2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Systematic Name

English

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

Systematic Name

English

2?-epi-Taxotere

Common Name

English

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

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID80928192

Created by admin on Wed Apr 02 17:18:56 GMT 2025 , Edited by admin on Wed Apr 02 17:18:56 GMT 2025

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FDA UNII

X9N27M888C

Created by admin on Wed Apr 02 17:18:56 GMT 2025 , Edited by admin on Wed Apr 02 17:18:56 GMT 2025

PRIMARY

PUBCHEM

14098905

Created by admin on Wed Apr 02 17:18:56 GMT 2025 , Edited by admin on Wed Apr 02 17:18:56 GMT 2025

PRIMARY

CAS

133577-33-0

Created by admin on Wed Apr 02 17:18:56 GMT 2025 , Edited by admin on Wed Apr 02 17:18:56 GMT 2025

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