Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-1,22-dihydroxy-, I(2)-D-glucopyranosyl ester, (1I+/-,3I(2),22R,24E)-

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Basic information

CAS: 155510-72-8
Standard SMILES: C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JPXWUHUTNQDPDE-WUHRBCIZSA-N
Molecular formula: C40H64O15
Average molar mass: 784.9 g/mol
Monoisotopic mass: 784.42452133

Names & identifiers

Preferred name: Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-1,22-dihydroxy-, I(2)-D-glucopyranosyl ester, (1I+/-,3I(2),22R,24E)-
IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,5R,6S)-5-hydroxy-6-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

Names & synonyms

DTXSID301106327155510-72-8Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-1,22-dihydroxy-, I(2)-D-glucopyranosyl ester, (1I+/-,3I(2),22R,24E)-

Database identifiers

CAS: 155510-72-8
PubChem CID: 165367202
DTXSID: DTXSID301106327

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 256 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 15
Rotatable bonds: 11
Heavy atoms: 55
Formal charge: 0
Complexity: 1,440

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Compound notes

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