Cyclovirobuxine C
Basic information
- CAS
30276-35-8- Standard SMILES
CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C- InChIKey
IDOHCEDWHOEHNL-ZUDQDPCPSA-N- Molecular formula
- C27H48N2O
- Average molar mass
- 416.7 g/mol
- Monoisotopic mass
- 416.37666416
Overview
Cyclovirobuxine C is a steroid alkaloid.
Names & identifiers
- Preferred name
- Cyclovirobuxine C
- IUPAC
- (1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
- English name
- Cyclovirobuxine C
- Molecular formula
- C27H48N2O
- Molecular weight
- 416.68
Names & synonyms
Cyclovirobuxine C30276-35-8C10801(1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-olCHEBI:4032SCHEMBL30948397DTXSID10332026AKOS032962090NS00094637Q27106289(20S)-20-(Dimethylamino)-4,4,14-trimethyl-3beta-(methylamino)-5alpha,9beta-9,19-cyclopregnan-16alpha-ol9,19-Cyclopregnan-16-ol, 20-(dimethylamino)-4,4,14-trimethyl-3-(methylamino)-, (3β,5α,16α,20S)-
Database identifiers
- CAS
30276-35-8- PubChem CID
- 442973
- DTXSID
DTXSID10332026- ChEBI
CHEBI:4032- Nikkaji
- J2.779.761J
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 720
Physicochemical properties
- Boiling point
- 497.7 · 497.7±10.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 15.1 · 15.10±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Cyclovirobuxine C is a steroid alkaloid.
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