2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H38O10
Molecular Weight	522.5846
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III

Structure Search

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@]1(O)C4(C)C)OC(C)=O

InChI

InChIKey=GADAUHGBDGVMET-ORSMARSKSA-N

InChI=1S/C27H38O10/c1-8-12(2)23(33)36-22-20-25(7,16(30)9-17-26(20,11-35-17)37-14(4)28)21(32)19(31)18-13(3)15(29)10-27(22,34)24(18,5)6/h8,15-17,19-20,22,29-31,34H,9-11H2,1-7H3/b12-8+/t15-,16-,17+,19+,20-,22-,25+,26-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C27H38O10
Molecular Weight	522.5846
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:40:40 GMT 2025` Edited by `admin` on `Wed Apr 02 17:40:40 GMT 2025`
Record UNII	J434W5QQS3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-Debenzoyl-2-tigloyl 10-Deacetyl Baccatin III

Common Name

English

10-Deacetyl-2-Debenzoyl-2-Tigloyl-Baccatin III

Preferred Name

English

2-Butenoic acid, 2-methyl-, 12b-(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl ester, [2aR-[2a?,4?,4a?,6?,9?,11?,12?(E),12a?,12b?]]-

Systematic Name

English

2-Debenzoyl-2-tigloyl 10-DAB

Common Name

English

2-Butenoic acid, 2-methyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl ester, (2E)-

Systematic Name

English

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl (2E)-2-methyl-2-butenoate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60747429

Created by admin on Wed Apr 02 17:40:40 GMT 2025 , Edited by admin on Wed Apr 02 17:40:40 GMT 2025

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PUBCHEM

71315226

Created by admin on Wed Apr 02 17:40:40 GMT 2025 , Edited by admin on Wed Apr 02 17:40:40 GMT 2025

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FDA UNII

J434W5QQS3

Created by admin on Wed Apr 02 17:40:40 GMT 2025 , Edited by admin on Wed Apr 02 17:40:40 GMT 2025

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CAS

171926-87-7

Created by admin on Wed Apr 02 17:40:40 GMT 2025 , Edited by admin on Wed Apr 02 17:40:40 GMT 2025

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