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

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C\C=C/CC)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

Approval Year

Name

Type

Language

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

Common Name

English

PACLITAXEL IMPURITY Q [EP IMPURITY]

Common Name

English

PACLITAXEL_C_DEHYDRO [EP IMPURITY]

Common Name

English

Benzenepropanoic acid, α-hydroxy-β-[[(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-cyc

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 (αR,βS)-α-hydroxy-β-[[(3E)-1-oxo-3-h

Systematic Name

English

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

Common Name

English

Code System Code Type Description

PUBCHEM

166451386

Created by admin on Sat Dec 16 10:41:19 GMT 2023 , Edited by admin on Sat Dec 16 10:41:19 GMT 2023

PRIMARY

CAS

2243233-98-7

Created by admin on Sat Dec 16 10:41:19 GMT 2023 , Edited by admin on Sat Dec 16 10:41:19 GMT 2023

PRIMARY

FDA UNII

XNF9E8BUA9

Created by admin on Sat Dec 16 10:41:19 GMT 2023 , Edited by admin on Sat Dec 16 10:41:19 GMT 2023

PRIMARY

SUBSTANCE RECORD


					XNF9E8BUA9

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