Sophoradiol
Basic information
- CAS
6822-47-5- Standard SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
ZEGUWBQDYDXBNS-FVFJQADASA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
Sophoradiol is a pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
Names & identifiers
- Preferred name
- Sophoradiol
- IUPAC
- (3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Names & synonyms
Sophoradiololean-12-ene-3beta,22beta-diol6822-47-5T25H6K71ZE(3beta,22beta)-olean-12-ene-3,22-diolCHEBI:62458Olean-12-ene-3,22-diol, (3beta,22beta)-(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diolRefChem:184349Olean-12-ene-3.beta.,22.beta.-diolUNII-T25H6K71ZESCHEMBL829035
Show more names
C19733Q27131921(3.BETA.,22.BETA.)-OLEAN-12-ENE-3,22-DIOLOLEAN-12-ENE-3,22-DIOL, (3.BETA.,22.BETA.)-
Database identifiers
- CAS
6822-47-5- PubChem CID
- 9846221
- ChEBI
CHEBI:62458- UNII
- T25H6K71ZE
- Nikkaji
- J366.824J
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 825
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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