7,10,13-Tri-O-trichloroethoxycarbonyl-10-deacetyl Baccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C38H39Cl9O16
Molecular Weight	1070.784
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7,10,13-Tri-O-trichloroethoxycarbonyl-10-deacetyl Baccatin III

Structure Search

SMILES

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

InChI

InChIKey=HLCSYHHJEMPKSY-RRKHLBDSSA-N

InChI=1S/C38H39Cl9O16/c1-17-20(59-29(51)56-14-36(39,40)41)12-35(54)27(62-28(50)19-9-7-6-8-10-19)25-33(5,26(49)24(23(17)32(35,3)4)61-31(53)58-16-38(45,46)47)21(60-30(52)57-15-37(42,43)44)11-22-34(25,13-55-22)63-18(2)48/h6-10,20-22,24-25,27,54H,11-16H2,1-5H3/t20-,21-,22+,24+,25-,27-,33+,34-,35+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C38H39Cl9O16
Molecular Weight	1070.784
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 17:40:41 GMT 2025` Edited by `admin` on `Wed Apr 02 17:40:41 GMT 2025`
Record UNII	5MXE22N2HC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Carbonic acid, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,6,9-triyl tris(2,2,2-trichloroethyl)

Preferred Name

English

7,10,13-Tri-O-trichloroethoxycarbonyl-10-deacetyl Baccatin III

Common Name

English

Carbonic acid, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,6,9-triyl tris(2,2,2-trichloroethyl) ester, [2aR-(2a?,4?,4a?,6?,9?,11?,12

Systematic Name

English

Code System Code Type Description

PUBCHEM

12133335

Created by admin on Wed Apr 02 17:40:41 GMT 2025 , Edited by admin on Wed Apr 02 17:40:41 GMT 2025

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CAS

110258-92-9

Created by admin on Wed Apr 02 17:40:41 GMT 2025 , Edited by admin on Wed Apr 02 17:40:41 GMT 2025

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FDA UNII

5MXE22N2HC

Created by admin on Wed Apr 02 17:40:41 GMT 2025 , Edited by admin on Wed Apr 02 17:40:41 GMT 2025

PRIMARY