InChI=1S/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15-,16-,17-,18-,19+,21-,22-/m0/s1

【InChIKey】

InChIKey=WVHKCBDRQIXZLC-SPHVDITISA-N

【SMILES】

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(=O)O)C)C

【MOL File】

3-BETA-ACETOXY-5-ETI….mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:1

H bond acceptor:4

XLogP3:5.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

4CML File

3-BETA-ACETOXY-5-ETIOCHOLENIC ACID.cml

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51424-66-9 3-BETA-ACETOXY-5-ETIOCHOLENIC ACID

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】