Gnidia latifolia B644130K211

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Basic information

CAS: 60195-69-9
Standard SMILES: C=C(C)[C@@]12O[C@@]3(CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
InChIKey: MAKBJYBPYTYDBJ-FHKUGACWSA-N
Molecular formula: C37H48O10
Average molar mass: 652.8 g/mol
Monoisotopic mass: 652.32474772

Names & identifiers

Preferred name: Gnidia latifolia B644130K211
IUPAC: [(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Names & synonyms

Gnidilatin60195-69-9GNIDIA LATIFOLIA B644130K211DTXSID10975614NSC266489NSC-266489(2S,3aR,3bS,3cS,4aR,5S,5aS,8bR,9R,10R,10aS)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-6-oxo-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-6-oxo-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate

Database identifiers

CAS: 60195-69-9
PubChem CID: 320169
DTXSID: DTXSID10975614
ChEMBL: CHEMBL454006

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 144 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 47
Formal charge: 0
Complexity: 1,320

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Compound notes

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