Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate

CAS Registry Number®

28535-81-1

CAS Name

Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate

Molecular Formula

C29H44O7

Molecular Mass

504.66

Cite this Page

Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=28535-81-1 (retrieved 2024-10-05) (CAS RN: 28535-81-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    177-179 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1

InChIKey

InChIKey=GVIZCQOBODPSLY-ZNYVGMLLSA-N

SMILES

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

Canonical SMILES

O=C(OC1CCC2(C)C(C1)CC(OC(=O)C)C3C4CCC(C(C)CCC(=O)OC)C4(C(=O)CC32)C)C

Other Names for this Substance

  • Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-
  • 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate
  • 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate
  • Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate
  • 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester

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Deleted or Replaced CAS Registry Numbers

7780-89-4, 950582-95-3

CAS INSIGHTSTM
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