Agaveside A
Basic information
- CAS
128232-92-8- Standard SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
MIYCAVVSGLNDKM-UHFFFAOYSA-N- Molecular formula
- C60H98O30
- Average molar mass
- 1,299.4 g/mol
- Monoisotopic mass
- 1,298.6142917
Overview
HZGNQHFLYATDIS-UHFFFAOYSA-N has been reported in Agave vivipara with data available.
Names & identifiers
- Preferred name
- Agaveside A
- IUPAC
- 2-[4,5-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
- English name
- agaveside A
- Molecular formula
- C60H98O30
- Molecular weight
- 1299.41
Names & synonyms
Agaveside A128232-92-83-beta-O-(beta-Xylopyranosyl)(1-2),beta-xylopyranosyl(1-3),beta-(glucopyranosyl(1-3)(beta-xylopyranosyl(1-3)beta-galactopyranosyl(1-2))-beta-glucopyranosyl)spirostaneRefChem:9152522-[4,5-Dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-xylopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-3))-beta-D-Glucopyranosidebeta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-beta-D-xylopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-3))-(5α-Spirostan-3β-yl)2-O-(3-O-β-D-xylopyranosyl-β-D-galactopyranosyl)-3-O-[2-O,3-O-bis(β-D-xylopyranosyl)-β-D-glucopyranosyl]-β-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 453 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 15
- Heavy atoms
- 90
- Formal charge
- 0
- Complexity
- 2,370
Physicochemical properties
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 12.68 · 12.68±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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