5?,10?-bis(acetyloxy)-13?-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,2?,4,7?-tetrahydroxy-9-oxotax-11-en-20-yl benzoate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H53NO15
Molecular Weight	871.9214
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5?,10?-bis(acetyloxy)-13?-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,2?,4,7?-tetrahydroxy-9-oxotax-11-en-20-yl benzoate

Structure Search

SMILES

CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C5=CC=CC=C5)C(C)=C([C@@H](OC(C)=O)C2=O)C3(C)C)[C@]1(O)COC(=O)C6=CC=CC=C6

InChI

InChIKey=BWBMUOOTJLNHSQ-SJBOGKINSA-N

InChI=1S/C47H53NO15/c1-25-31(63-43(57)36(52)35(28-16-10-7-11-17-28)48-41(55)29-18-12-8-13-19-29)23-47(59)40(54)38-45(6,39(53)37(62-27(3)50)34(25)44(47,4)5)32(51)22-33(61-26(2)49)46(38,58)24-60-42(56)30-20-14-9-15-21-30/h7-21,31-33,35-38,40,51-52,54,58-59H,22-24H2,1-6H3,(H,48,55)/t31-,32-,33-,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C47H53NO15
Molecular Weight	871.9214
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 14:24:33 GMT 2025` Edited by `admin` on `Wed Apr 02 14:24:33 GMT 2025`
Record UNII	4G4QYC44HD
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

5?,10?-bis(acetyloxy)-13?-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,2?,4,7?-tetrahydroxy-9-oxotax-11-en-20-yl benzoate

Systematic Name

English

PACLITAXEL IMPURITY M [EP IMPURITY]

Preferred Name

English

Benzenepropanoic acid, ?-(benzoylamino)-?-hydroxy-, (1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-3,11-bis(acetyloxy)-4-[(benzoyloxy)methyl]-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,4,5,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl

Systematic Name

English

(1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-3,11-Bis(acetyloxy)-4-[(benzoyloxy)methyl]-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,4,5,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl (?R,?S)-?-(benzoylamino)-?-hydroxybenzenepropanoate

Systematic Name

English

Code System Code Type Description

PUBCHEM

71751428

Created by admin on Wed Apr 02 14:24:34 GMT 2025 , Edited by admin on Wed Apr 02 14:24:34 GMT 2025

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CAS

932042-85-8

Created by admin on Wed Apr 02 14:24:34 GMT 2025 , Edited by admin on Wed Apr 02 14:24:34 GMT 2025

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FDA UNII

4G4QYC44HD

Created by admin on Wed Apr 02 14:24:34 GMT 2025 , Edited by admin on Wed Apr 02 14:24:34 GMT 2025

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EPA CompTox

DTXSID10858276

Created by admin on Wed Apr 02 14:24:34 GMT 2025 , Edited by admin on Wed Apr 02 14:24:34 GMT 2025

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