Basic information
- CAS
64657-22-3- Standard SMILES
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1- InChIKey
YUEPOKPCXPPNOO-AQLRWBRBSA-N- Molecular formula
- C24H36O8
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.2410181
Names & identifiers
- Preferred name
- (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10-Bis(acetyloxy)-3-ethenyldodecahydro-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one
- IUPAC
- [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-10-yl] acetate
Names & synonyms
NSC701757CHEMBL1993701SCHEMBL10513758DTXSID501100856NSC-701757(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10-Bis(acetyloxy)-3-ethenyldodecahydro-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one64657-22-3NCI60_036515
Database identifiers
- CAS
64657-22-3- PubChem CID
- 396205
- DTXSID
DTXSID501100856- ChEMBL
CHEMBL1993701
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 851
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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