(5α,25S)-3-Oxocholestan-26-oic acid

CAS Registry Number®

1042719-97-0

CAS Name

(5α,25S)-3-Oxocholestan-26-oic acid

Molecular Formula

C27H44O3

Molecular Mass

416.64

Cite this Page

(5α,25S)-3-Oxocholestan-26-oic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1042719-97-0 (retrieved 2024-11-22) (CAS RN: 1042719-97-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    151-152 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

InChIKey=VJABJEQGFJMMDO-SVXMJBLUSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@@](CC3)(CC(=O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C(O)=O)C)C)[H])[H]

Canonical SMILES

O=C(O)C(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Cholestan-26-oic acid, 3-oxo-, (5α,25S)-
  • (5α,25S)-3-Oxocholestan-26-oic acid
  • 7,8-Dihydrodafachronic acid A