B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 3-(dimethylamino)-4,4,14-trimethyl-20-(methylamino)-, (3beta,5alpha,16alpha,20S)-

Base Information

• Chemical Name: B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 3-(dimethylamino)-4,4,14-trimethyl-20-(methylamino)-, (3beta,5alpha,16alpha,20S)-
• CAS No.: 58672-77-8
• Molecular Formula: C27H46 N2 O
• Molecular Weight: 414.67
• DSSTox Substance ID: DTXSID00974212
• Wikidata: Q82958398
• Mol file: 58672-77-8.mol

Synonyms:Buxaminol B;58672-77-8;B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 3-(dimethylamino)-4,4,14-trimethyl-20-(methylamino)-, (3beta,5alpha,16alpha,20S)-;C27H46N2O;C27-H46-N2-O;DTXSID00974212;3-(Dimethylamino)-4,4,14-trimethyl-20-(methylamino)-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol

Chemical Property of B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 3-(dimethylamino)-4,4,14-trimethyl-20-(methylamino)-, (3beta,5alpha,16alpha,20S)-

Chemical Property:

• Vapor Pressure: 4.39E-13mmHg at 25°C
• Boiling Point: 522.1°C at 760 mmHg
• Flash Point: 269.6°C
• PSA: 35.50000
• Density: 1.04g/cm³
• LogP: 5.41150
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 414.361014095
• Heavy Atom Count: 30
• Complexity: 737

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC
• Isomeric SMILES: C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)NC
• Description: This alkaloid occurs in Buxus sernpervirens var. bullatus and forms colourless needles from Me2CO. It is dextrorotatory with a specific rotation of [α]D25 + 20° (c 0.59, MeOH) and gives an ultraviolet spectrum in EtOH with absorption maxima at 236, 246, 255 and 273 nm. Treatment with methyl iodide yields buxaminol A.