Cassinine
[CAS# 62948-58-7]

Identification

• Name: Cassinine
• Synonyms: Cassinine
• Molecular Formula: C₄₄H₅₁NO₁₇
• Molecular Weight: 865.88
• CAS Registry Number: 62948-58-7
• SMILES: [C@@]136O[C@@]4([C@@H]([C@H]1OC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]3([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)CC[C@H](C5=C(C(OC4)=O)C=CC=N5)CC)[C@H]6C)COC(=O)C)C
• InChI: 1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37-,38-,39+,42+,43-,44-/m1/s1
• InChIKey: DSIMUNJDGBYLQE-NGZMAJMFSA-N

Properties

• Density: 1.365g/cm³ (Cal.)
• Boiling point: 844.852°C at 760 mmHg (Cal.)
• Flash point: 464.75°C (Cal.)