β-D-Glucopyranosiduronic acid, (3α,5α)-21-hydroxy-11,20-dioxopregnan-3-yl

CAS Registry Number®

70522-56-4
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CAS Name

β-D-Glucopyranosiduronic acid, (3α,5α)-21-hydroxy-11,20-dioxopregnan-3-yl

Molecular Formula

C27H40O10

Molecular Mass

524.60

Cite this Page

β-D-Glucopyranosiduronic acid, (3α,5α)-21-hydroxy-11,20-dioxopregnan-3-yl.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=70522-56-4 (retrieved 2024-05-04) (CAS RN: 70522-56-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H40O10/c1-26-8-7-13(36-25-22(33)20(31)21(32)23(37-25)24(34)35)9-12(26)3-4-14-15-5-6-16(18(30)11-28)27(15,2)10-17(29)19(14)26/h12-16,19-23,25,28,31-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15-,16+,19+,20-,21-,22+,23-,25+,26-,27-/m0/s1

InChIKey

InChIKey=MEVAPGVTSKDONA-IULWRGGCSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3=O)[C@@H](C(CO)=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)C(C(=O)CO)CCC45)C2)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3α,5α)-21-hydroxy-11,20-dioxopregnan-3-yl
  • Pregnane, β-D-glucopyranosiduronic acid deriv.

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