N-debenzoyl-N-[(2S)-2-methylbutanoyl]paclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H55NO14
Molecular Weight	833.9165
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-debenzoyl-N-[(2S)-2-methylbutanoyl]paclitaxel

Structure Search

SMILES

CC[C@H](C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)C6=CC=CC=C6

InChI

InChIKey=OKEKLOJNCOIPIT-RLNDXAGLSA-N

InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)/t23-,29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C45H55NO14
Molecular Weight	833.9165
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 15:51:31 GMT 2025` Edited by `admin` on `Wed Apr 02 15:51:31 GMT 2025`
Record UNII	HLD2E3A9WD
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4,10?-bis(acetyloxy)-1,7?-dihydroxy-13?-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5?,20-epoxytax-11-en-2?-yl benzoate

Preferred Name

English

N-debenzoyl-N-[(2S)-2-methylbutanoyl]paclitaxel

Common Name

English

Benzenepropanoic acid, ?-hydroxy-?-[[(2S)-2-methyl-1-oxobutyl]amino]-, (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-cycl

Systematic Name

English

TAXOL E

Common Name

English

PACLITAXEL IMPURITY R [EP IMPURITY]

Common Name

English

Benzenepropanoic acid, ?-hydroxy-?-[(2-methyl-1-oxobutyl)amino]-, 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 ester, [2aR

Systematic Name

English

(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-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (?R,?S)-?-hydroxy-?-[[(2S)-2-methyl-1-ox

Systematic Name

English

Code System Code Type Description

CAS

158948-96-0

Created by admin on Wed Apr 02 15:51:31 GMT 2025 , Edited by admin on Wed Apr 02 15:51:31 GMT 2025

PRIMARY

PUBCHEM

166451433

Created by admin on Wed Apr 02 15:51:31 GMT 2025 , Edited by admin on Wed Apr 02 15:51:31 GMT 2025

PRIMARY

FDA UNII

HLD2E3A9WD

Created by admin on Wed Apr 02 15:51:31 GMT 2025 , Edited by admin on Wed Apr 02 15:51:31 GMT 2025

PRIMARY

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