4-Desacetyl-2-debenzoyl-[2,4]-oxol Paclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C40H47NO13
Molecular Weight	749.8001
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-Desacetyl-2-debenzoyl-[2,4]-oxol Paclitaxel

Structure Search

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@H]3OC[C@@]4(OC(C)=O)[C@@H]3[C@@](C)([C@@H](O)C[C@H]4O)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChIKey=NFVVWDXMPVABHE-KWIOUIIFSA-N

InChI=1S/C40H47NO13/c1-20-25(53-36(49)30(46)29(23-13-9-7-10-14-23)41-35(48)24-15-11-8-12-16-24)18-40(50)34-32-38(6,33(47)31(52-21(2)42)28(20)37(40,4)5)26(44)17-27(45)39(32,19-51-34)54-22(3)43/h7-16,25-27,29-32,34,44-46,50H,17-19H2,1-6H3,(H,41,48)/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C40H47NO13
Molecular Weight	749.8001
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 17:18:31 GMT 2025` Edited by `admin` on `Wed Apr 02 17:18:31 GMT 2025`
Record UNII	4G4X3XLY7B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Benzenepropanoic acid, ?-(benzoylamino)-?-hydroxy-, 2a,7-bis(acetyloxy)-2a,3,4,5,5a,6,7,10,11,12,12a,12b-dodecahydro-3,5,12-trihydroxy-5a,9,13,13-tetramethyl-6-oxo-8,12-methano-2H-cyclodec[cd]isobenzofuran-10-yl ester, [2aS-[2a?,3?,5?,5a?,7?,10?(?S*,?R*)

Preferred Name

English

4-Desacetyl-2-debenzoyl-[2,4]-oxol Paclitaxel

Systematic Name

English

Code System Code Type Description

FDA UNII

4G4X3XLY7B

Created by admin on Wed Apr 02 17:18:31 GMT 2025 , Edited by admin on Wed Apr 02 17:18:31 GMT 2025

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PUBCHEM

131667460

Created by admin on Wed Apr 02 17:18:31 GMT 2025 , Edited by admin on Wed Apr 02 17:18:31 GMT 2025

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CAS

159500-49-9

Created by admin on Wed Apr 02 17:18:31 GMT 2025 , Edited by admin on Wed Apr 02 17:18:31 GMT 2025

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