60918-27-6
5BETA-CHOLANIC ACID-3ALPHA,12ALPHA-DIOL DIBENZOATE METHYL ESTER
Name5BETA-CHOLANIC ACID-3ALPHA,12ALPHA-DIOL DIBENZOATE METHYL ESTER
1Identification
【Name】
5BETA-CHOLANIC ACID-3ALPHA,12ALPHA-DIOL DIBENZOATE METHYL ESTER
【CAS】
【MDL】
MFCD00079146
【English Synonyms】
【Formula】
C39 H50 O6
【MolWeight】
614.818
【Inchi】
InChI=1S/C39H50O6/c1-25(15-20-35(40)43-4)31-18-19-32-30-17-16-28-23-29(44-36(41)26-11-7-5-8-12-26)21-22-38(28,2)33(30)24-34(39(31,32)3)45-37(42)27-13-9-6-10-14-27/h5-14,25,28-34H,15-24H2,1-4H3/t25-,28-,29-,30+,31-,32+,33+,34+,38+,39-/m1/s1
【InChIKey】
InChIKey=KFUKAOONKVKBGZ-KBQFLLFUSA-N
【SMILES】
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)c5ccccc5)C)OC(=O)c6ccccc6)C
【MOL File】
5BETA-CHOLANIC ACID-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:9.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5BETA-CHOLANIC ACID-3ALPHA,12ALPHA-DIOL DIBENZOATE METHYL ESTER.cml