(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Basic information
- CAS
6813-59-8- Standard SMILES
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
OYONPFUYHNGECE-UBWAPJCPSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
30-Hydroxy-beta-amyrin has been reported in Planchonia careya with data available.
Names & identifiers
- Preferred name
- (3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
- IUPAC
- (3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Names & synonyms
CHEMBL4566953SCHEMBL9193377BDBM50531255
Database identifiers
- CAS
6813-59-8- PubChem CID
- 12801541
- ChEMBL
CHEMBL4566953- Nikkaji
- J38.622G
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 814
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Related reactions
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Compound notes
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