β-D-Glucopyranosiduronic acid, (3α,5β,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl

CAS Registry Number®

56162-46-0

CAS Name

β-D-Glucopyranosiduronic acid, (3α,5β,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl

Molecular Formula

C27H42O11

Molecular Mass

542.62

Cite this Page

β-D-Glucopyranosiduronic acid, (3α,5β,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=56162-46-0 (retrieved 2024-11-25) (CAS RN: 56162-46-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H42O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13-,14+,15+,17-,18-,19+,20+,21-,22+,24-,25+,26+,27+/m1/s1

InChIKey

InChIKey=INMJYSGZRBTEOR-ZQJVXGDASA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3=O)[C@]([C@@H](CO)O)(O)CC4)[H])(CC[C@@]1(C[C@H](O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)CC2)[H])[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4C3C(=O)CC5(C)C4CCC5(O)C(O)CO)C2)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3α,5β,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl
  • Pregnane, β-D-glucopyranosiduronic acid deriv.
  • 17,20β,21-Trihydroxy-11-oxo-5β-pregnan-3α-yl β-D-glucopyranosiduronic acid

Deleted or Replaced CAS Registry Numbers

95826-41-8

CAS INSIGHTSTM
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