7-{[(2,2,2,-Trichloroethyl)oxy]carbonyl} Baccatin III (4S, 5S)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylate

Details

Stereochemistry	EPIMERIC
Molecular Formula	C58H58Cl3NO17
Molecular Weight	1147.437
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7-{[(2,2,2,-Trichloroethyl)oxy]carbonyl} Baccatin III (4S, 5S)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylate

Structure Search

SMILES

COC1=CC=C(C=C1)C2O[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O[C@H]5C[C@@]6(O)[C@@H](OC(=O)C7=CC=CC=C7)[C@@H]8[C@@]9(CO[C@@H]9C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]8(C)C(=O)[C@H](OC(C)=O)C(=C5C)C6(C)C)OC(C)=O

InChI

InChIKey=JABJUHJHKGUSBT-UFUYEPBMSA-N

InChI=1S/C58H58Cl3NO17/c1-31-39(75-52(68)45-43(34-17-11-8-12-18-34)62(49(66)35-19-13-9-14-20-35)50(77-45)36-23-25-38(71-7)26-24-36)28-57(70)48(78-51(67)37-21-15-10-16-22-37)46-55(6,47(65)44(74-32(2)63)42(31)54(57,4)5)40(76-53(69)73-30-58(59,60)61)27-41-56(46,29-72-41)79-33(3)64/h8-26,39-41,43-46,48,50,70H,27-30H2,1-7H3/t39-,40-,41+,43-,44+,45-,46-,48-,50?,55+,56-,57+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C58H58Cl3NO17
Molecular Weight	1147.437
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	11 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:31:56 GMT 2025` Edited by `admin` on `Wed Apr 02 17:31:56 GMT 2025`
Record UNII	AQ55YY7C4T
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(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-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (4S

Preferred Name

English

7-{[(2,2,2,-Trichloroethyl)oxy]carbonyl} Baccatin III (4S, 5S)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylate

Common Name

English

5-Oxazolidinecarboxylic acid, 3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-, (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-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[[(2,2,2-trichloroetho

Systematic Name

English

Code System Code Type Description

PUBCHEM

169447331

Created by admin on Wed Apr 02 17:31:56 GMT 2025 , Edited by admin on Wed Apr 02 17:31:56 GMT 2025

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FDA UNII

AQ55YY7C4T

Created by admin on Wed Apr 02 17:31:56 GMT 2025 , Edited by admin on Wed Apr 02 17:31:56 GMT 2025

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CAS

1033574-06-9

Created by admin on Wed Apr 02 17:31:56 GMT 2025 , Edited by admin on Wed Apr 02 17:31:56 GMT 2025

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