2-Debenzoyl Paclitaxel 2-Pentanoate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H55NO14
Molecular Weight	833.9165
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-Debenzoyl Paclitaxel 2-Pentanoate

Structure Search

SMILES

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

InChI

InChIKey=YYPPXYNBYNRARE-IMIIKSCNSA-N

InChI=1S/C45H55NO14/c1-8-9-20-32(50)59-39-37-43(7,30(49)21-31-44(37,23-56-31)60-26(4)48)38(52)36(57-25(3)47)33-24(2)29(22-45(39,55)42(33,5)6)58-41(54)35(51)34(27-16-12-10-13-17-27)46-40(53)28-18-14-11-15-19-28/h10-19,29-31,34-37,39,49,51,55H,8-9,20-23H2,1-7H3,(H,46,53)/t29-,30-,31+,34-,35+,36+,37-,39-,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	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:38:18 GMT 2025` Edited by `admin` on `Wed Apr 02 19:38:18 GMT 2025`
Record UNII	HW394SFG3J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-12-[(1-oxopentyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (?R,?S)-?-(benzoylamino)-?-hydroxy

Preferred Name

English

2-Debenzoyl Paclitaxel 2-Pentanoate

Common Name

English

Benzenepropanoic acid, ?-(benzoylamino)-?-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-12-[(1-oxopentyl)oxy]-7,11-methano-1H-cyclodeca[3,4]ben

Systematic Name

English

Code System Code Type Description

CAS

213767-22-7

Created by admin on Wed Apr 02 19:38:18 GMT 2025 , Edited by admin on Wed Apr 02 19:38:18 GMT 2025

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PUBCHEM

10843176

Created by admin on Wed Apr 02 19:38:18 GMT 2025 , Edited by admin on Wed Apr 02 19:38:18 GMT 2025

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EPA CompTox

DTXSID40445592

Created by admin on Wed Apr 02 19:38:18 GMT 2025 , Edited by admin on Wed Apr 02 19:38:18 GMT 2025

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FDA UNII

HW394SFG3J

Created by admin on Wed Apr 02 19:38:18 GMT 2025 , Edited by admin on Wed Apr 02 19:38:18 GMT 2025

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