22-Methoxyolean-13(18)-ene-3,23-diol
Basic information
- CAS
65892-76-4- Standard SMILES
CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]21C- InChIKey
JAQZKPHHLRTVCY-LBVOPIFJSA-N- Molecular formula
- C31H52O3
- Average molar mass
- 472.7 g/mol
- Monoisotopic mass
- 472.39164552
Names & identifiers
- Preferred name
- 22-Methoxyolean-13(18)-ene-3,23-diol
- IUPAC
- (3S,4S,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
- English name
- Soyasapogenol D
- Molecular formula
- C31H52O3
- Molecular weight
- 472.75
Names & synonyms
DTXSID9098436522-Methoxyolean-13(18)-ene-3,23-diolE88773(5xi)-22beta-Methoxyolean-13(18)-ene-3beta,24-diolSoyasapogenol D21ξ-methoxy-olean-13(18)-ene-3β,24-diol(4S)-21α-Methoxyolean-13(18)-ene-3β,24-diolOlean-13(18)-ene-3,23-diol, 22-methoxy-, (3β,4β,22β)-
Database identifiers
- CAS
65892-76-4- PubChem CID
- 181758
- DTXSID
DTXSID90984365
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 876
Physicochemical properties
- Melting point
- 297 · 297-299 °C
- Boiling point
- 545.1 · 545.1±50.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- pka
- 14.92 · 14.92±0.70(Predicted)
- FDA UNII
- 22 HBQ1HBAP · 22HBQ1HBAP
Chemistry & industry
Applications
UsesSoyasapogenol D is a methyl-trimethylsilyl derivative of the sapogenin[1].
Additional notes
DefinitionChEBI: Soyasapogenol D is a triterpenoid.
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Related reactions
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Compound notes
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