13-Epi-10-deacetylbaccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H36O10
Molecular Weight	544.5901
Optical Activity	( - )
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 13-Epi-10-deacetylbaccatin 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@@H](O)C3=O)C5(C)C

InChI

InChIKey=YWLXLRUDGLRYDR-LHDQCKIRSA-N

InChI=1S/C29H36O10/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/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H36O10
Molecular Weight	544.5901
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 17:21:45 GMT 2025` Edited by `admin` on `Wed Apr 02 17:21:45 GMT 2025`
Record UNII	Q5QZQ3J4LL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

13-Epi-10-deacetylbaccatin III

Common Name

English

(-)-10-Deacetyl-13-epibaccatin III

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,8,13,13-tetramethyl-, [2aR-(2a?,4?,4a?,6?,9?,11?,12?,12a?,12b?)]-

Systematic Name

English

[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Systematic Name

English

13-epi-10-DAB

Common Name

English

Code System Code Type Description

FDA UNII

Q5QZQ3J4LL

Created by admin on Wed Apr 02 17:21:45 GMT 2025 , Edited by admin on Wed Apr 02 17:21:45 GMT 2025

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PUBCHEM

5317065

Created by admin on Wed Apr 02 17:21:45 GMT 2025 , Edited by admin on Wed Apr 02 17:21:45 GMT 2025

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EPA CompTox

DTXSID20415718

Created by admin on Wed Apr 02 17:21:45 GMT 2025 , Edited by admin on Wed Apr 02 17:21:45 GMT 2025

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CAS

172018-16-5

Created by admin on Wed Apr 02 17:21:45 GMT 2025 , Edited by admin on Wed Apr 02 17:21:45 GMT 2025

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