Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-

CAS Registry Number®

3331-71-3
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CAS Name

Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-

Molecular Formula

C29H36O8

Molecular Mass

512.59

Cite this Page

Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3331-71-3 (retrieved 2024-05-18) (CAS RN: 3331-71-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C29H36O8/c1-27-11-9-17(30)13-16(27)7-8-20-21-10-12-29(36,28(21,2)14-22(31)24(20)27)23(32)15-37-26(35)19-6-4-3-5-18(19)25(33)34/h3-4,9,11,13,18-22,24,31,36H,5-8,10,12,14-15H2,1-2H3,(H,33,34)/t18?,19?,20-,21-,22-,24+,27-,28-,29-/m0/s1

InChIKey

InChIKey=VNGWBSXDGQZSFL-JMNKBGBLSA-N

SMILES

C[C@@]12[C@]([C@]3([C@]([C@@H](O)C1)([C@]4(C)C(CC3)=CC(=O)C=C4)[H])[H])(CC[C@@]2(C(COC(=O)C5C(C(O)=O)CC=CC5)=O)O)[H]

Canonical SMILES

O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C5CC=CCC5C(=O)O)C4(C)CC(O)C32)C

Other Names for this Substance

  • Pregna-1,4-diene-3,20-dione, 21-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]oxy]-11,17-dihydroxy-, (11β)-
  • Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-(hydrogen 4-cyclohexene-1,2-dicarboxylate)
  • Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-ester with 4-cyclohexene-1,2-dicarboxylic acid
  • Prednisolone tetrahydrophthalate

Deleted or Replaced CAS Registry Numbers

69996-28-7

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