I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl-

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Basic information

CAS: 425644-95-7
Standard SMILES: CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIKey: AALVUUMVCUHIRJ-QLADEKFDSA-N
Molecular formula: C44H72O18
Average molar mass: 889 g/mol
Monoisotopic mass: 888.47186544

Names & identifiers

Preferred name: I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl-
IUPAC: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

Names & synonyms

DTXSID101106171425644-95-7I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl-

Database identifiers

CAS: 425644-95-7
PubChem CID: 6326201
DTXSID: DTXSID101106171

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 287 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 18
Rotatable bonds: 12
Heavy atoms: 62
Formal charge: 0
Complexity: 1,570

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Compound notes

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