Methyl (3α,5β,6α)-3,6-dihydroxycholan-24-oate

CAS Registry Number®

2868-48-6

CAS Name

Methyl (3α,5β,6α)-3,6-dihydroxycholan-24-oate

Molecular Formula

C25H42O4

Molecular Mass

406.60

Cite this Page

Methyl (3α,5β,6α)-3,6-dihydroxycholan-24-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2868-48-6 (retrieved 2024-11-24) (CAS RN: 2868-48-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    86 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1

InChIKey

InChIKey=BWDRDVHYVJQWBO-QWXHOCAMSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(OC)=O)C)(CC4)[H])[H])(C[C@H](O)[C@@]1(C[C@H](O)CC2)[H])[H])[H]

Canonical SMILES

O=C(OC)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3α,5β,6α)-
  • 5β-Cholan-24-oic acid, 3α,6α-dihydroxy-, methyl ester
  • 5β-Cholanic acid, 3α,6α-dihydroxy-, methyl ester
  • Methyl (3α,5β,6α)-3,6-dihydroxycholan-24-oate
  • Methyl 3α,6α-dihydroxy-5β-cholanate

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