Bohadschioside A
Basic information
- CAS
77394-06-0- Standard SMILES
CO[C@H]1[C@H](O)[C@@H](CO)OC(O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](O)C(O[C@H]4C(O[C@H]5CC[C@]6(C)C7=CC(O)[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@H](OC5O[C@H](CO)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@@H]4O)O[C@@H]3O)[C@@H]2O)[C@@H]1O- InChIKey
QJXYVWRUWRZFBA-SGJAQDMVSA-N- Molecular formula
- C66H108O33
- Average molar mass
- 1,429.5 g/mol
- Monoisotopic mass
- 1,428.6772859
Names & identifiers
- Preferred name
- Bohadschioside A
- IUPAC
- (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(3R,4S,5S)-5-[(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4R,5S,6S)-5-[(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
- English name
- bivittoside D
- Molecular formula
- C67H110O32
- Molecular weight
- 1427.59
Names & synonyms
Bohadschioside ALanost-9(11)-en-18-oic acid, 12,20-dihydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2))-beta-D-xylopyranosyl)oxy)-, gamma-lactone, (3beta,12alpha)-bivittoside DLanost-9(11)-en-18-oic acid, 12,20-dihydroxy-3-[(O-3-O-methyl-β-D-glucopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→4)-O-[O-3-O-methyl-β-D-glucopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→4)-6-deoxy-β-D-glucopyranosyl-(1→2)]-β-D-xylopyranosyl)oxy]-, γ-lactone, (3β,12α)-
Database identifiers
- CAS
77394-06-0- PubChem CID
- 56841012
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 499 Ų
- Hydrogen bond donors
- 17
- Hydrogen bond acceptors
- 33
- Rotatable bonds
- 22
- Heavy atoms
- 99
- Formal charge
- 0
- Complexity
- 2,740
Physicochemical properties
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 12.68 · 12.68±0.70(Predicted)
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Compound notes
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