InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-23H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1

【InChIKey】

InChIKey=XHQVLSIVZIPGLE-KXKMLXBFSA-N

【SMILES】

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

【MOL File】

12-KETOLITHOCHOLIC A….mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:0

H bond acceptor:5

XLogP3:6.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

4CML File

12-KETOLITHOCHOLIC ACID ACETATE, METHYL ESTER.cml

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5143-55-5 12-KETOLITHOCHOLIC ACID ACETATE, METHYL ESTER

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】