Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate

CAS Registry Number®

77731-11-4
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CAS Name

Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate

Molecular Formula

C25H40O4

Molecular Mass

404.58

Cite this Page

Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=77731-11-4 (retrieved 2024-09-15) (CAS RN: 77731-11-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    136-137 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C25H40O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h5,7,15-21,23,26-27H,6,8-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

InChIKey

InChIKey=UYNYCDBHORSDKX-KGFCUSQPSA-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=CCC4)[H])[H])[H])[H]

Canonical SMILES

O=C(OC)CCC(C)C1CCC2C3C(O)CC4C=CCCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Chol-3-en-24-oic acid, 7,12-dihydroxy-, methyl ester, (5β,7α,12α)-
  • Methyl (5β,7α,12α)-7,12-dihydroxychol-3-en-24-oate