Funkioside I

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Basic information

CAS: 60454-83-3
Standard SMILES: CC(CC[C@@]1(O)OC2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@H](O)[C@H]8O)[C@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YDCROEKYGULVHJ-HIWAQXEHSA-N
Molecular formula: C68H112O36
Average molar mass: 1,505.6 g/mol
Monoisotopic mass: 1,504.6933299

Names & identifiers

Preferred name: Funkioside I
IUPAC: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(6R,7S,9S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Names & synonyms

Funkioside I60454-83-3RefChem:1085591D-Galactopyranoside, (3-beta,22-alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-D-mannopyranosyl-(1-4) O-6-deoxy-D-mannopyranosyl-(1-4)-O-(D-xylopyranosyl-(1-3))-O-D-glucopyranosyl-(1-2)-O-D-glucopyranosyl-(1-4)-

Database identifiers

CAS: 60454-83-3
PubChem CID: 3085185

Properties

Computed structural properties

XLogP: -6.5
Topological polar surface area: 563 Å²
Hydrogen bond donors: 21
Hydrogen bond acceptors: 36
Rotatable bonds: 22
Heavy atoms: 104
Formal charge: 0
Complexity: 2,820

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Compound notes

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