(20S)-22-Methyl-3alpha,9alpha-Epoxy-14beta,18-(Epoxyethanimino)-5beta-Pregna-7,16-Diene-3beta,11alpha,20-Triol 20-(4-Bromobenzoate)
[CAS# 19457-36-4]

Identification

• Name: (20S)-22-Methyl-3alpha,9alpha-Epoxy-14beta,18-(Epoxyethanimino)-5beta-Pregna-7,16-Diene-3beta,11alpha,20-Triol 20-(4-Bromobenzoate)
• Synonyms: Batrachotoxinin A, 20-(P-Bromobenzoate)
• Molecular Formula: C₃₁H₃₈BrNO₆
• Molecular Weight: 600.55
• CAS Registry Number: 19457-36-4
• SMILES: C7=C(C(OC(C1=CCC25OCCN(CC12CC(O)C36OC4(O)CC(C3(CC4)C)CC=C56)C)C)=O)C=CC(=C7)Br
• InChI: 1S/C31H38BrNO6/c1-19(38-26(35)20-4-7-22(32)8-5-20)23-10-11-30-24-9-6-21-16-29(36)13-12-27(21,2)31(24,39-29)25(34)17-28(23,30)18-33(3)14-15-37-30/h4-5,7-10,19,21,25,34,36H,6,11-18H2,1-3H3
• InChIKey: NOGYGABWMBKDGJ-UHFFFAOYSA-N

Properties

• Density: 1.49g/cm³ (Cal.)
• Boiling point: 725.147°C at 760 mmHg (Cal.)
• Flash point: 392.355°C (Cal.)