Cycloprotobuxine C
Basic information
- CAS
1936-70-5- Standard SMILES
CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C- InChIKey
PLKVWYPBRRRIQG-QGSMACLHSA-N- Molecular formula
- C27H48N2
- Average molar mass
- 400.7 g/mol
- Monoisotopic mass
- 400.38174954
Overview
Cycloprotobuxine C is a steroid alkaloid.
Names & identifiers
- Preferred name
- Cycloprotobuxine C
- IUPAC
- (1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
Names & synonyms
CYCLOPROTOBUXINE C1936-70-5Alkaloid LNSC102244(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amineCHEBI:4029CHEMBL1976863SCHEMBL17663608Cycloprotobuxine C (Alkaloid L)DTXSID80295472NCI60_000063NS00094813
Show more names
Q27106288[(1S)-1-(dimethylamino)ethyl]-N-pentamethyl-[?]amine(20S)-N~3~,N~20~,N~20~,4,4,14-Hexamethyl-5alpha,9beta-9,19-cyclopregnane-3beta,20-diamine{(1S,3AS,3bS,5aR,7S,9aR,10aS,12aR)-1-[(1S)-1-(dimethylamino)ethyl]-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl}methylamine
Database identifiers
- CAS
1936-70-5- PubChem CID
- 265756
- DTXSID
DTXSID80295472- ChEMBL
CHEMBL1976863- ChEBI
CHEBI:4029- Nikkaji
- J14.945D
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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