Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-

CAS Registry Number®

71837-87-1
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CAS Name

Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-

Molecular Formula

C27H42O6

Molecular Mass

462.62

Cite this Page

Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=71837-87-1 (retrieved 2024-09-13) (CAS RN: 71837-87-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    181-182 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1

InChIKey

InChIKey=MWUBEKFSCVGPKW-OYYDADKJSA-N

SMILES

O(C(C)=O)[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(OC)=O)C)(CC3)[H])C(=O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]

Canonical SMILES

O=C(OC1CC2CC(O)CCC2(C)C3CC(=O)C4(C)C(CCC4C13)C(C)CCC(=O)OC)C

Other Names for this Substance

  • Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)-
  • 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, 7-acetate