Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate

CAS Registry Number®

10538-59-7

CAS Name

Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate

Molecular Formula

C25H40O4

Molecular Mass

404.58

Cite this Page

Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=10538-59-7 (retrieved 2024-11-22) (CAS RN: 10538-59-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    103-104 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1

InChIKey

InChIKey=FNBYYFMYNRYPPC-YLOOLPOOSA-N

SMILES

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

Canonical SMILES

O=C(OC)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3α,5β)-
  • 5β-Cholanic acid, 3α-hydroxy-7-oxo-, methyl ester
  • 5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-, methyl ester
  • Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate
  • Methyl 7-keto-3α-hydroxy-5β-cholanoate

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration