Baccatin III 7-triflate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H37F3O13S
Molecular Weight	718.689
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](OS(=O)(=O)C(F)(F)F)[C@@]4(C)C1=O)OC(C)=O)C2(C)C

InChI

InChIKey=QYAFUEYJDVYQHM-VHLOTGQHSA-N

InChI=1S/C32H37F3O13S/c1-15-19(38)13-31(41)26(46-27(40)18-10-8-7-9-11-18)24-29(6,25(39)23(45-16(2)36)22(15)28(31,4)5)20(48-49(42,43)32(33,34)35)12-21-30(24,14-44-21)47-17(3)37/h7-11,19-21,23-24,26,38,41H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H37F3O13S
Molecular Weight	718.689
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 21:10:32 GMT 2025` Edited by `admin` on `Wed Apr 02 21:10:32 GMT 2025`
Record UNII	9AM3DJ52MX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Baccatin III 7-triflate

Common Name

English

Baccatin III 7-O-Triflate

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

158811-19-9

Created by admin on Wed Apr 02 21:10:32 GMT 2025 , Edited by admin on Wed Apr 02 21:10:32 GMT 2025

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EPA CompTox

DTXSID80447070

Created by admin on Wed Apr 02 21:10:32 GMT 2025 , Edited by admin on Wed Apr 02 21:10:32 GMT 2025

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PUBCHEM

10887064

Created by admin on Wed Apr 02 21:10:32 GMT 2025 , Edited by admin on Wed Apr 02 21:10:32 GMT 2025

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FDA UNII

9AM3DJ52MX

Created by admin on Wed Apr 02 21:10:32 GMT 2025 , Edited by admin on Wed Apr 02 21:10:32 GMT 2025

PRIMARY