Basic information
- CAS
64285-74-1- Standard SMILES
CC1(C)C(=O)CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC=C2[C@H]3CC(C)(C)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)C[C@]21C- InChIKey
GXFKYAQDKJGESG-WVOAZUQZSA-N- Molecular formula
- C30H48O5
- Average molar mass
- 488.7 g/mol
- Monoisotopic mass
- 488.35017463
Overview
16,21,22,28-Tetrahydroxyolean-12-en-3-one has been reported in Planchonia careya with data available.
Names & identifiers
- Preferred name
- 16,21,22,28-Tetrahydroxyolean-12-en-3-one
- IUPAC
- (6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Names & synonyms
Bemeuxin16,21,22,28-Tetrahydroxyolean-12-en-3-oneDTXSID40982836RefChem:116934DTXCID60141009064285-74-1Olean-12-en-3-one, 16,21,22,28-tetrahydroxy-, (16alpha,21beta,22alpha)-(6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-oneSCHEMBL28030940(5xi)-16alpha,21beta,22alpha,28-Tetrahydroxy-18alpha-olean-12-en-3-one
Database identifiers
- CAS
64285-74-1- PubChem CID
- 6454841
- DTXSID
DTXSID40982836
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 952
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…