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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C39H48O7
Molecular Weight	628.7942
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of METHYL 3.ALPHA.,12.ALPHA.-DIBENZOYLOXY-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(=O)C4=CC=CC=C4)[C@]12C)[C@@]5(C)CC[C@H](C[C@H]5CC3=O)OC(=O)C6=CC=CC=C6

InChI

InChIKey=RDUVFJMBWVGWOZ-XWYQRTICSA-N

InChI=1S/C39H48O7/c1-24(15-18-34(41)44-4)29-16-17-30-35-31(23-33(39(29,30)3)46-37(43)26-13-9-6-10-14-26)38(2)20-19-28(21-27(38)22-32(35)40)45-36(42)25-11-7-5-8-12-25/h5-14,24,27-31,33,35H,15-23H2,1-4H3/t24-,27+,28-,29-,30+,31+,33+,35+,38+,39-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C39H48O7
Molecular Weight	628.7942
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 23:22:47 GMT 2025` Edited by `admin` on `Mon Mar 31 23:22:47 GMT 2025`
Record UNII	172T5F0O3E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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

Common Name

English

5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,12.ALPHA.-DIHYDROXY-7-OXO-, METHYL ESTER, DIBENZOATE

Preferred Name

English

Code System Code Type Description

CAS

21066-22-8

Created by admin on Mon Mar 31 23:22:47 GMT 2025 , Edited by admin on Mon Mar 31 23:22:47 GMT 2025

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PUBCHEM

119025829

Created by admin on Mon Mar 31 23:22:47 GMT 2025 , Edited by admin on Mon Mar 31 23:22:47 GMT 2025

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FDA UNII

172T5F0O3E

Created by admin on Mon Mar 31 23:22:47 GMT 2025 , Edited by admin on Mon Mar 31 23:22:47 GMT 2025

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