化学标识

ALGESTONE

CAS 595-77-7 · C21H30O4

01化学标识

Lazychem IDLC-100618
CAS RN595-77-7
PubChem CID11687
Molecular formulaC21H30O4
Molecular weight346.5 g/mol
IUPAC name(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChIKeyCXDWHYOBSJTRJU-SRWWVFQWSA-N

02结构与立体化学

2D structurePubChem CID 11687
Two-dimensional chemical structure of ALGESTONE, CAS 595-77-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 7 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres7
Ring count4
Secondary amines0
Tertiary amines0
SMILESCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI未列出

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres7Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04印度监管状态

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05名称与关联

原料药与母体药物

未列出

名称与关联

  • ALGESTONE
  • 595-77-7
  • Alphasone
  • 16alpha,17-Dihydroxypregn-4-ene-3,20-dione
  • Algestona
  • Algestonum
  • 3JEB53B3WT
  • CHEBI:763
  • DTXSID40208200
  • Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16alpha)-
  • 16ALPHA,17-DIHYDROXYPROGESTERONE
  • RefChem:110683

杂质与相关化合物

    06来源