Basic information
- Standard SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1- InChIKey
NARQRJFIZNOSJV-JMMGJMLBSA-N- Molecular formula
- C36H58O9
- Average molar mass
- 634.8 g/mol
- Monoisotopic mass
- 634.40808342
Names & identifiers
- Preferred name
- 3-GluA Soyasapogenol B
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
3-GluA Soyasapogenol BDTXSID701359564
Database identifiers
- PubChem CID
- 51136552
- DTXSID
DTXSID701359564
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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