Dehydrotomatidine
[CAS# 546-40-7]

Identification

• Name: Dehydrotomatidine
• Molecular Formula: C₂₇H₄₃NO₂
• Molecular Weight: 413.64
• CAS Registry Number: 546-40-7
• SMILES: [C@]36([C@@H]2[C@@H](OC1(NC[C@H](CC1)C)[C@@H]2C)C[C@H]3[C@H]4[C@@H]([C@@]5(C(=CC4)C[C@@H](O)CC5)C)CC6)C
• InChI: 1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1
• InChIKey: KWVISVAMQJWJSZ-WTRFRPNVSA-N

Properties

• Density: 1.123g/cm³ (Cal.)
• Boiling point: 537.853°C at 760 mmHg (Cal.)
• Flash point: 279.084°C (Cal.)