19-Hydroxy-10-deacetylbaccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H36O11
Molecular Weight	560.5895
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 19-Hydroxy-10-deacetylbaccatin III

Structure Search

SMILES

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

InChI

InChIKey=LCBRTOBUIDCSID-ZHPRIASZSA-N

InChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H36O11
Molecular Weight	560.5895
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 21:24:04 GMT 2025` Edited by `admin` on `Wed Apr 02 21:24:04 GMT 2025`
Record UNII	KVG5PG786Q
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

19-Hydroxy-10-deacetylbaccatin III

Common Name

English

(2aR,4S,4aR,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a-(hydroxymethyl)-8,13,13-trimethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

PUBCHEM

10370566

Created by admin on Wed Apr 02 21:24:04 GMT 2025 , Edited by admin on Wed Apr 02 21:24:04 GMT 2025

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FDA UNII

KVG5PG786Q

Created by admin on Wed Apr 02 21:24:04 GMT 2025 , Edited by admin on Wed Apr 02 21:24:04 GMT 2025

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CAS

154083-99-5

Created by admin on Wed Apr 02 21:24:04 GMT 2025 , Edited by admin on Wed Apr 02 21:24:04 GMT 2025

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