4185-01-7
12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOIC ACID
Name12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOIC ACID
1Identification
【Name】
12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOIC ACID
【CAS】
【MDL】
MFCD00271399
【English Synonyms】
【Formula】
C24 H38 O4
【MolWeight】
390.56
【Inchi】
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1
【InChIKey】
InChIKey=WMUMZOAFCDOTRW-OVEHVULHSA-N
【SMILES】
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C
【MOL File】
12-ALPHA-HYDROXY-3-O….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:4
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOIC ACID.cml