Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3β,5α,7α,12α)-

CAS Registry Number®

14772-93-1

CAS Name

Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3β,5α,7α,12α)-

Molecular Formula

C25H42O5

Molecular Mass

422.60

Cite this Page

Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3β,5α,7α,12α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=14772-93-1 (retrieved 2024-11-04) (CAS RN: 14772-93-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    184-185 °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-SIIRNWGXSA-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, (3β,5α,7α,12α)-
  • 5α-Cholan-24-oic acid, 3β,7α,12α-trihydroxy-, methyl ester
  • Methyl 3β,7α,12α-trihydroxy-5α-cholanoate

CAS INSIGHTSTM
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