3.ALPHA.,7.ALPHA.-DIACETOXY-12.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OIC ACID METHYL ESTER

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H46O7
Molecular Weight	506.6713
Optical Activity	( + )
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3.ALPHA.,7.ALPHA.-DIACETOXY-12.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OIC ACID METHYL ESTER

Structure Search

SMILES

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

InChI

InChIKey=VKXXPYARELKQOY-CXFLVZIOSA-N

InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H46O7
Molecular Weight	506.6713
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:55:26 GMT 2025` Edited by `admin` on `Mon Mar 31 18:55:26 GMT 2025`
Record UNII	YCR52U8KSM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3.ALPHA.,7.ALPHA.-DIACETOXY-12.ALPHA.-HYDROXY-5.BETA.-CHOLAN-24-OIC ACID METHYL ESTER

Systematic Name

English

CHOLIC ACID, METHYL ESTER, 3,7-DIACETATE

Preferred Name

English

METHYL 3,7-DI-O-ACETYLCHOLATE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID80958595