METHYL 3.ALPHA.,12.ALPHA.-DIACETYLOXY-7-OXO-5.BETA.-CHOLANATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H44O7
Molecular Weight	504.6555
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of METHYL 3.ALPHA.,12.ALPHA.-DIACETYLOXY-7-OXO-5.BETA.-CHOLANATE

Structure Search

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4CC3=O)OC(C)=O

InChI

InChIKey=DATLSYWCILADOV-YQLBWAHWSA-N

InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(29(21,22)5)36-18(3)31)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)32/h16,19-23,25,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,25+,27+,28+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H44O7
Molecular Weight	504.6555
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:23:06 GMT 2025` Edited by `admin` on `Mon Mar 31 23:23:06 GMT 2025`
Record UNII	AW92R2931N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

METHYL 3.ALPHA.,12.ALPHA.-DIACETYLOXY-7-OXO-5.BETA.-CHOLANATE

Common Name

English

5.BETA.-CHOLANIC ACID, 3.ALPHA.,12.ALPHA.-DIHYDROXY-7-OXO-, METHYL ESTER, DIACETATE

Preferred Name

English

CHOLAN-24-OIC ACID, 3,12-BIS(ACETYLOXY)-7-OXO-, METHYL ESTER, (3.ALPHA.,5.BETA.,12.ALPHA.)-

Systematic Name

English

5.BETA.-CHOLANIC ACID, 3.ALPHA.,12.ALPHA.-DIHYDROXY-7-OXO-, METHYL ESTER, DIACETATE, (+)-

Systematic Name

English

Code System Code Type Description

FDA UNII

AW92R2931N

Created by admin on Mon Mar 31 23:23:06 GMT 2025 , Edited by admin on Mon Mar 31 23:23:06 GMT 2025

PRIMARY

CAS

21066-20-6

Created by admin on Mon Mar 31 23:23:06 GMT 2025 , Edited by admin on Mon Mar 31 23:23:06 GMT 2025

PRIMARY

PUBCHEM

10983973

Created by admin on Mon Mar 31 23:23:06 GMT 2025 , Edited by admin on Mon Mar 31 23:23:06 GMT 2025

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