Identidade

Bufalin

Não indicado · C24H34O4

01Identidade

Lazychem IDLC-82203
CAS RNNão indicado
PubChem CID9547215
Molecular formulaC24H34O4
Molecular weight386.5 g/mol
IUPAC name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
InChIKeyQEEBRPGZBVVINN-BMPKRDENSA-N

02Estrutura e estereoquímica

2D structurePubChem CID 9547215
Two-dimensional chemical structure of Bufalin
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres8
Ring count5
Secondary amines0
Tertiary amines0
SMILESC[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
InChINão indicado

03Stereochemistry

The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 256Before 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.

04Estado na Índia

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

05Nomes e relações

API e fármaco de origem

Não indicado

Nomes e relações

    Impurezas e compostos relacionados

      06Fontes