7-[(2,2,2-Trichloroethoxy)carbonyl]baccatin III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H39Cl3O13
Molecular Weight	762.025
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7-[(2,2,2-Trichloroethoxy)carbonyl]baccatin III

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](OC(=O)OCC(Cl)(Cl)Cl)[C@@]4(C)C1=O)OC(C)=O)C2(C)C

InChI

InChIKey=UPJVHCBPOLKGHR-WBFAQAOQSA-N

InChI=1S/C34H39Cl3O13/c1-16-20(40)13-33(44)27(49-28(42)19-10-8-7-9-11-19)25-31(6,26(41)24(47-17(2)38)23(16)30(33,4)5)21(48-29(43)46-15-34(35,36)37)12-22-32(25,14-45-22)50-18(3)39/h7-11,20-22,24-25,27,40,44H,12-15H2,1-6H3/t20-,21-,22+,24+,25-,27-,31+,32-,33+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C34H39Cl3O13
Molecular Weight	762.025
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 19:47:49 GMT 2025` Edited by `admin` on `Wed Apr 02 19:47:49 GMT 2025`
Record UNII	FZB24AX327
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Carbonic acid, (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 2,2,2-trichloroethyl ester

Preferred Name

English

7-[(2,2,2-Trichloroethoxy)carbonyl]baccatin III

Systematic Name

English

Carbonic acid, 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 2,2,2-trichloroethyl ester, [2aR-(2a?,4?,4a?,6?,9?,11?,12?,12a

Systematic Name

English

Code System Code Type Description

CAS

103150-33-0

Created by admin on Wed Apr 02 19:47:49 GMT 2025 , Edited by admin on Wed Apr 02 19:47:49 GMT 2025

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PUBCHEM

11018146

Created by admin on Wed Apr 02 19:47:49 GMT 2025 , Edited by admin on Wed Apr 02 19:47:49 GMT 2025

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FDA UNII

FZB24AX327

Created by admin on Wed Apr 02 19:47:49 GMT 2025 , Edited by admin on Wed Apr 02 19:47:49 GMT 2025

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EPA CompTox

DTXSID70662215

Created by admin on Wed Apr 02 19:47:49 GMT 2025 , Edited by admin on Wed Apr 02 19:47:49 GMT 2025

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