Basic information
- CAS
6801-29-2- Standard SMILES
CN[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1- InChIKey
NLOJUKSOUNWUSW-HLSPMNIASA-N- Molecular formula
- C24H44N2
- Average molar mass
- 360.6 g/mol
- Monoisotopic mass
- 360.35044941
Overview
Pachysamine A has been reported in Croomia japonica and Pachysandra terminalis with data available.
Names & identifiers
- Preferred name
- Pachysamine A
- IUPAC
- (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
- English name
- pachysamine A
- Molecular formula
- C24H44N2
- Molecular weight
- 360.62
Names & synonyms
Pachysamine A6801-29-2(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine(3R,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-amineRefChem:169458DTXSID509874335-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-NS00094286N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine(20S)-N~3~,N~20~,N~20~-Trimethyl-5alpha-pregnane-3alpha,20-diamine(20S)-N,N',N'-Trimethyl-5α-pregnane-3α,20-diaminePregnane-3,20-diamine, N3,N20,N20-trimethyl-, (3α,5α,20S)-
Database identifiers
- CAS
6801-29-2- PubChem CID
- 197857
- DTXSID
DTXSID50987433- Nikkaji
- J15.210B
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Melting point
- 167 · 167-8°C
- Boiling point
- 433.3 · 433.3±18.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- pka
- 10.69 · 10.69±0.70(Predicted)
Chemistry & industry
Applications
DescriptionA pregnane alkaloid isolated from Pachysandra terminalis Sieb. et 'Zucc., the base crystallizes in colourless prisms from EtOH and is optically active with [α]10D + 20° (CHC13). The N-acety1 derivative has m.p. 150-2°C and the N_x0002_methyl compound, m.p. 165.5-167°C; [α]10D + 16° (CHCI3). The structure has been elucidated by chemical and spectroscopic methods and is 20adimethy1amino-3a-methylamino-5a-pregnane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…