Azonosítás

Thapsigargin

Nincs megadva · C34H50O12

01Azonosítás

Lazychem IDLC-107468
CAS RNNincs megadva
PubChem CID446378
Molecular formulaC34H50O12
Molecular weight650.8 g/mol
IUPAC name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
InChIKeyIXFPJGBNCFXKPI-FSIHEZPISA-N

02Szerkezet és sztereokémia

2D structurePubChem CID 446378
Two-dimensional chemical structure of Thapsigargin
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres8
Ring count3
Secondary amines0
Tertiary amines0
SMILESCCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
InChINincs megadva

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.

04Indiai státusz

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

05Nevek és kapcsolatok

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