METHYL 3-ACETYLOXY-12-HYDROXYDEOXYCHOLAN-24-ATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H44O5
Molecular Weight	448.6353
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of METHYL 3-ACETYLOXY-12-HYDROXYDEOXYCHOLAN-24-ATE

Structure Search

SMILES

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

InChI

InChIKey=FVYCOKNQUSFTBH-RFTNVYQZSA-N

InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H44O5
Molecular Weight	448.6353
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 17:45:16 GMT 2025` Edited by `admin` on `Mon Mar 31 17:45:16 GMT 2025`
Record UNII	LB1G1D93OR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

METHYL 3-ACETYLOXY-12-HYDROXYDEOXYCHOLAN-24-ATE

Common Name

English

3-O-ACETYLDEOXYCHOLIC ACID METHYL ESTER

Preferred Name

English

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

Common Name

English

DEOXYCHOLIC ACID METHYL ESTER 3-ACETATE

Common Name

English

Code System Code Type Description

CAS

27240-83-1

Created by admin on Mon Mar 31 17:45:16 GMT 2025 , Edited by admin on Mon Mar 31 17:45:16 GMT 2025

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EPA CompTox

DTXSID00585100

Created by admin on Mon Mar 31 17:45:16 GMT 2025 , Edited by admin on Mon Mar 31 17:45:16 GMT 2025

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PUBCHEM

11944640

Created by admin on Mon Mar 31 17:45:16 GMT 2025 , Edited by admin on Mon Mar 31 17:45:16 GMT 2025

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FDA UNII

LB1G1D93OR

Created by admin on Mon Mar 31 17:45:16 GMT 2025 , Edited by admin on Mon Mar 31 17:45:16 GMT 2025

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