Methyl cholate

CAS Registry Number®

1448-36-8

CAS Name

Methyl cholate

Molecular Formula

C25H42O5

Molecular Mass

422.60

Cite this Page

Methyl cholate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1448-36-8 (retrieved 2024-11-22) (CAS RN: 1448-36-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    155 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

InChIKey

InChIKey=DLYVTEULDNMQAR-SRNOMOOLSA-N

SMILES

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

Canonical SMILES

O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)-
  • Cholic acid, methyl ester
  • Methyl cholate
  • Methyl 3α,7α,12α-trihydroxy-5β-cholanoate
  • Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-oate

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Deleted or Replaced CAS Registry Numbers

120909-93-5, 2599839-21-9

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