Basic information
- CAS
66409-97-0- Standard SMILES
CCCCN1C[C@@H](C)C[C@H]2OC3(CC[C@H]4[C@@H]5CC=C6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5C(=O)[C@@H]4[C@H]3C)[C@H](C)[C@@H]21- InChIKey
KYSNSCUKVXTGBM-VNTGBJQKSA-N- Molecular formula
- C33H51NO4
- Average molar mass
- 525.8 g/mol
- Monoisotopic mass
- 525.38180911
Names & identifiers
- Preferred name
- N-Butyl-12-beta,13-alpha-dihydrojervine, 3-acetate
- IUPAC
- [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,10R,10aS,11aS,11bR)-4'-butyl-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,10,10a,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] acetate
Names & synonyms
66409-97-0N-Butyl-3-O-acetyl-12beta,13alpha-dihydrojervineJERVINE, N-BUTYL-12-beta,13-alpha-DIHYDRO-, 3-ACETATEN-Butyl-12-beta,13-alpha-dihydrojervine, 3-acetaten-Butyl-3-O-acetyl-12-beta,12-alpha-dihydrojervineN-Butyl-3-O-acetyl-12-beta,13-alpha-dihydrojervineDTXSID7098505728-Butyl-11-oxo-12,13-dihydro-17,23-epoxyveratraman-3-yl acetate(17xi,22S,23R)-28-Butyl-11-oxo-12beta,13beta-12,13-dihydro-17,23-epoxyveratraman-3beta-yl acetate
Database identifiers
- CAS
66409-97-0- PubChem CID
- 3033334
- DTXSID
DTXSID70985057
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 991
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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