7-Acetylbaccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H40O12
Molecular Weight	628.6635
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]13C)C5(C)C

InChI

InChIKey=JYOYPBLJRSNZKR-UVDWMJHKSA-N

InChI=1S/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,21-23,25-26,28,37,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,28-,31+,32-,33+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C33H40O12
Molecular Weight	628.6635
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:46:29 GMT 2025` Edited by `admin` on `Wed Apr 02 19:46:29 GMT 2025`
Record UNII	QR9FF3KF6S
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-Tris(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one

Preferred Name

English

7-Acetylbaccatin III

Systematic Name

English

7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-

Systematic Name

English

7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4a,8,13,13-tetramethyl-, [2aR-(2a?,4?,4a?,6?,9?,11?,12?,12a?,12b?)]-

Systematic Name

English

Code System Code Type Description

CAS

32981-90-1

Created by admin on Wed Apr 02 19:46:29 GMT 2025 , Edited by admin on Wed Apr 02 19:46:29 GMT 2025

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FDA UNII

QR9FF3KF6S

Created by admin on Wed Apr 02 19:46:29 GMT 2025 , Edited by admin on Wed Apr 02 19:46:29 GMT 2025

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PUBCHEM

15450031

Created by admin on Wed Apr 02 19:46:29 GMT 2025 , Edited by admin on Wed Apr 02 19:46:29 GMT 2025

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