10-Deacetyl-10-dehydrobaccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H34O10
Molecular Weight	542.5743
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 10-Deacetyl-10-dehydrobaccatin III

Structure Search

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@H](O)C(C)=C(C(=O)C3=O)C5(C)C

InChI

InChIKey=UEDMLPVUDFCAQM-AIAPYDQCSA-N

InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18-,19+,22-,24-,27+,28-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H34O10
Molecular Weight	542.5743
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:30:31 GMT 2025` Edited by `admin` on `Wed Apr 02 17:30:31 GMT 2025`
Record UNII	7BLL57692H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

10-Deacetyl-10-dehydrobaccatin III

Systematic Name

English

(2aR,4S,4aS,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione

Preferred Name

English

7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,9S,11S,12S,12aR,12bS)-

Systematic Name

English

7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, [2aR-(2a?,4?,4a?,9?,11?,12?,12a?,12b?)]-

Systematic Name

English

Code System Code Type Description

FDA UNII

7BLL57692H

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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PUBCHEM

15812759

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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CAS

92950-45-3

Created by admin on Wed Apr 02 17:30:31 GMT 2025 , Edited by admin on Wed Apr 02 17:30:31 GMT 2025

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