Basic information
- CAS
91784-89-3- Standard SMILES
C[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1[C@H](O)C[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO- InChIKey
PEVKRVJXDZYJME-KCWXIJNOSA-N- Molecular formula
- C20H32O5
- Average molar mass
- 352.5 g/mol
- Monoisotopic mass
- 352.22497412
Names & identifiers
- Preferred name
- Aphidicolin, 6-beta-hydroxy-3-keto
- IUPAC
- (1S,2S,6R,7R,8R,10R,12R,13R)-8,13-dihydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
Names & synonyms
NSC35643791784-89-3APHIDICOLIN, 6-BETA-HYDROXY-3-KETOCHEMBL523770DTXSID003202156.beta.-Hydroxy-3-ketoaphidicolinNSC-356437APHIDICOLIN 6B-HYDROXY - 3 - KETO-(4R,4aR,5R,6aR,8R,9R,11aS,11bS)-5,9-Dihydroxy-4,9-bis(hydroxymethyl)-4,11b-dimethyldodecahydro-8,11a-methanocyclohepta[a]naphthalen-3(2H)-one
Database identifiers
- CAS
91784-89-3- PubChem CID
- 337650
- DTXSID
DTXSID00320215- ChEMBL
CHEMBL523770
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 593
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…