U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H45NO7
Molecular Weight 519.6701
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of METHYL 3.ALPHA.,7.ALPHA.-DIACETYLOXY-12-HYDROXYIMINO-5.BETA.-CHOLANATE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC(=NO)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCC(=O)OC

InChI

InChIKey=TTZSPMGUTFARRI-IQEFYPNJSA-N
InChI=1S/C29H45NO7/c1-16(7-10-26(33)35-6)21-8-9-22-27-23(15-25(30-34)29(21,22)5)28(4)12-11-20(36-17(2)31)13-19(28)14-24(27)37-18(3)32/h16,19-24,27,34H,7-15H2,1-6H3/b30-25+/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
METHYL 3.ALPHA.,7.ALPHA.-DIACETYLOXY-12-HYDROXYIMINO-5.BETA.-CHOLANATE
Common Name English
CHOLAN-24-OIC ACID, 3,7-BIS(ACETYLOXY)-12-(HYDROXYIMINO)-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.)-
Systematic Name English
5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-, METHYL ESTER, 12-OXIME, DIACETATE (ESTER)
Systematic Name English
Code System Code Type Description
FDA UNII
24RD966H3F
Created by admin on Sat Dec 16 10:40:04 GMT 2023 , Edited by admin on Sat Dec 16 10:40:04 GMT 2023
PRIMARY
CAS
21066-27-3
Created by admin on Sat Dec 16 10:40:04 GMT 2023 , Edited by admin on Sat Dec 16 10:40:04 GMT 2023
PRIMARY
PUBCHEM
119026012
Created by admin on Sat Dec 16 10:40:04 GMT 2023 , Edited by admin on Sat Dec 16 10:40:04 GMT 2023
PRIMARY