10538-58-6
5BETA-CHOLANIC ACID-12ALPHA-OL-3-ONE METHYL ESTER
Name
5BETA-CHOLANIC ACID-12ALPHA-OL-3-ONE METHYL ESTER
Formula
C25 H40 O4
MolWeight
404.587
1Identification
【Name】
5BETA-CHOLANIC ACID-12ALPHA-OL-3-ONE METHYL ESTER
【CAS】
【MDL】
MFCD00271400
【English Synonyms】
【Formula】
C25 H40 O4
【MolWeight】
404.587
【Inchi】
InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,24+,25-/m1/s1
【InChIKey】
InChIKey=LOJPGRHPJBGMMF-CNZSLQMUSA-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(CCC(=O)C4)C)O)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5BETA-CHOLANIC ACID-12ALPHA-OL-3-ONE METHYL ESTER.cml
Quick Release
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