Tunnistetiedot

Neoandrographolide

Ei ilmoitettu · C26H40O8

01Tunnistetiedot

Lazychem ID	LC-81884
CAS RN	Ei ilmoitettu
PubChem CID	9848024
Molecular formula	C26H40O8
Molecular weight	480.6 g/mol
IUPAC name	4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
InChIKey	YGCYRQKJYWQXHG-RDNQFMDVSA-N

02Rakenne ja stereokemia

Two-dimensional chemical structure of Neoandrographolide — 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 9 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	9
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	Ei ilmoitettu

03Stereochemistry

The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres9Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 512Before 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.