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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.,7.ALPHA.-DIACETOXY-12-OXO-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(=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCC(=O)OC

InChI

InChIKey=GVIZCQOBODPSLY-ZNYVGMLLSA-N
InChI=1S/C29H44O7/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/h16,19-24,27H,7-15H2,1-6H3/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.-DIACETOXY-12-OXO-5.BETA.-CHOLANATE
Common Name English
5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-, METHYL ESTER, DIACETATE
Systematic Name English
METHYL 3.ALPHA.,7.ALPHA.-DIACETOXY-12-OXO-5.BETA.-CHOLAN-24-OATE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID80951223
Created by admin on Sat Dec 16 11:33:21 GMT 2023 , Edited by admin on Sat Dec 16 11:33:21 GMT 2023
PRIMARY
PUBCHEM
10553555
Created by admin on Sat Dec 16 11:33:21 GMT 2023 , Edited by admin on Sat Dec 16 11:33:21 GMT 2023
PRIMARY
FDA UNII
61WHO74ZK2
Created by admin on Sat Dec 16 11:33:21 GMT 2023 , Edited by admin on Sat Dec 16 11:33:21 GMT 2023
PRIMARY
ECHA (EC/EINECS)
249-070-6
Created by admin on Sat Dec 16 11:33:21 GMT 2023 , Edited by admin on Sat Dec 16 11:33:21 GMT 2023
PRIMARY
CAS
28535-81-1
Created by admin on Sat Dec 16 11:33:21 GMT 2023 , Edited by admin on Sat Dec 16 11:33:21 GMT 2023
PRIMARY