N-debenzoyl-N-[(3E)-hex-3-enoyl]paclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C46H55NO14
Molecular Weight	845.9272
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of N-debenzoyl-N-[(3E)-hex-3-enoyl]paclitaxel

Structure Search

SMILES

CC\C=C/CC(=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=LSOVJCKSKLRBIC-VYPJZJNASA-N

InChI=1S/C46H55NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h9-20,30-32,35-38,40,50,52,56H,8,21-24H2,1-7H3,(H,47,51)/b12-9-/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C46H55NO14
Molecular Weight	845.9272
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:23:33 GMT 2025` Edited by `admin` on `Mon Mar 31 23:23:33 GMT 2025`
Record UNII	XNF9E8BUA9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-debenzoyl-N-[(3E)-hex-3-enoyl]paclitaxel

Common Name

English

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

Preferred Name

English

PACLITAXEL IMPURITY Q [EP IMPURITY]

Common Name

English

PACLITAXEL_C_DEHYDRO [EP IMPURITY]

Common Name

English

Benzenepropanoic acid, ?-hydroxy-?-[[(3E)-1-oxo-3-hexen-1-yl]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-cyclo

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-?-[[(3E)-1-oxo-3-hexen

Systematic Name

English

Code System Code Type Description

PUBCHEM

166451386

Created by admin on Mon Mar 31 23:23:33 GMT 2025 , Edited by admin on Mon Mar 31 23:23:33 GMT 2025

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CAS

2243233-98-7

Created by admin on Mon Mar 31 23:23:33 GMT 2025 , Edited by admin on Mon Mar 31 23:23:33 GMT 2025

PRIMARY

FDA UNII

XNF9E8BUA9

Created by admin on Mon Mar 31 23:23:33 GMT 2025 , Edited by admin on Mon Mar 31 23:23:33 GMT 2025

PRIMARY

SMS_ID

300000053454

Created by admin on Mon Mar 31 23:23:33 GMT 2025 , Edited by admin on Mon Mar 31 23:23:33 GMT 2025

PRIMARY

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