Methyl deoxycholate

CAS Registry Number®

3245-38-3

CAS Name

Methyl deoxycholate

Molecular Formula

C25H42O4

Molecular Mass

406.60

Cite this Page

Methyl deoxycholate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3245-38-3 (retrieved 2024-11-22) (CAS RN: 3245-38-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    92-93 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C25H42O4/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/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1

InChIKey

InChIKey=ZHUOOEGSSFNTNP-JMKDMENQSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O)CC4)[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(OC)=O)C)[H])[H]

Canonical SMILES

O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3α,5β,12α)-
  • 5β-Cholan-24-oic acid, 3α,12α-dihydroxy-, methyl ester
  • Deoxycholic acid, methyl ester
  • Desoxycholic acid, methyl ester
  • Methyl 3α,12α-dihydroxy-5β-cholanoate

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