3-(Hexopyranosyloxy)-5,14-dihydroxycard-20(22)-enolide

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Basic information

CAS: 18531-44-7
Standard SMILES: C[C@]12CC[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C[C@@]1(O)CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: FECZMYDDHKVQIA-UGUGHJNJSA-N
Molecular formula: C29H44O10
Average molar mass: 552.7 g/mol
Monoisotopic mass: 552.2934476

Names & identifiers

Preferred name: 3-(Hexopyranosyloxy)-5,14-dihydroxycard-20(22)-enolide
IUPAC: 3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Names & synonyms

DTXSID909399563-(Hexopyranosyloxy)-5,14-dihydroxycard-20(22)-enolideRefChem:1067162DTXCID001368435Periplogenin-D-glucosid [German]18531-44-7Periplogenin-beta-d-glucosidePeriplogenin-D-glucosid5,14-Dihydroxy-3-beta-((D-glucopyranosyl)oxy)-5-beta-card-20(22)-enolide5-beta-CARD-20(22)-ENOLIDE, 3-beta-((D-GLUCOPYRANOSYL)OXY)-5,14-DIHYDROXY-(8xi,9xi)-3beta-[(beta-D-glycero-Hexopyranosyl)oxy]-5,14-dihydroxy-5beta-card-20(22)-enolide

Database identifiers

CAS: 18531-44-7
PubChem CID: 29127
DTXSID: DTXSID90939956

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 166 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Rotatable bonds: 4
Heavy atoms: 39
Formal charge: 0
Complexity: 1,020

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Compound notes

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