beta-Solanine
[CAS# 61877-94-9]

Identification

• Name: beta-Solanine
• Molecular Formula: C₃₉H₆₃NO₁₁
• Molecular Weight: 721.93
• CAS Registry Number: 61877-94-9
• SMILES: [C@H]8(OC6CC[C@]4(C(=CC[C@H]5[C@@H]3C[C@@H]2N1C[C@@H](C)CC[C@@H]1[C@@H](C)[C@@H]2[C@@]3(C)CCC45)C6)C)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@H](O7)CO)[C@@H](O)[C@H](O8)CO
• InChI: 1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21?,22+,23?,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
• InChIKey: OCVQAFQRXHOFMV-YQMNFDKMSA-N

Properties

• Density: 1.363g/cm³ (Cal.)
• Boiling point: 861.376°C at 760 mmHg (Cal.)
• Flash point: 474.743°C (Cal.)