Methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate

CAS Registry Number®

111802-47-2
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CAS Name

Methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate

Molecular Formula

C23H30O7

Molecular Mass

418.48

Cite this Page

Methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=111802-47-2 (retrieved 2024-09-20) (CAS RN: 111802-47-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1

InChIKey

InChIKey=SNIXVWCOGOOOGH-UAHQIDPDSA-N

SMILES

C[C@@]12[C@]([C@]3([C@]([C@@H](O)C1)([C@]4(C)C(CC3)=CC(=O)C=C4)[H])[H])(C[C@@H](C(OC)=O)[C@@]2(C(CO)=O)O)[H]

Canonical SMILES

O=C1C=CC2(C(=C1)CCC3C4CC(C(=O)OC)C(O)(C(=O)CO)C4(C)CC(O)C32)C

Other Names for this Substance

  • Pregna-1,4-diene-16-carboxylic acid, 11,17,21-trihydroxy-3,20-dioxo-, methyl ester, (11β,16α)-
  • Methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate