Basic information
- CAS
37905-13-8- Standard SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@H]2C1- InChIKey
IDQVFXZQPGAVAM-LNFSHTRFSA-N- Molecular formula
- C30H48O6
- Average molar mass
- 504.7 g/mol
- Monoisotopic mass
- 504.34508925
Names & identifiers
- Preferred name
- 2,3,6,23-Tetrahydroxyolean-12-en-28-oic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8R,9R,10R,11S,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Names & synonyms
DTXSID309589242,3,6,23-Tetrahydroxyolean-12-en-28-oic acid(5xi)-2beta,3beta,6beta,23-Tetrahydroxy-18alpha-olean-12-en-28-oic acid
Database identifiers
- CAS
37905-13-8- PubChem CID
- 181554
- DTXSID
DTXSID30958924
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 974
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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