Simarolide
[CAS# 1260-58-8]

Identification

• Name: Simarolide
• Molecular Formula: C₂₇H₃₆O₉
• Molecular Weight: 504.58
• CAS Registry Number: 1260-58-8
• SMILES: [C@]23([C@@H]4[C@@]1([C@@H](CC(O[C@@H]1C[C@H]2[C@H](C)C[C@@H](C3=O)O)=O)[C@@](C[C@H]4OC(=O)C)(C([C@@H]5CC(=O)OC5)=O)C)C)C
• InChI: 1S/C27H36O9/c1-12-6-16(29)24(33)26(4)15(12)8-19-27(5)18(9-21(31)36-19)25(3,10-17(22(26)27)35-13(2)28)23(32)14-7-20(30)34-11-14/h12,14-19,22,29H,6-11H2,1-5H3/t12-,14-,15+,16+,17-,18+,19-,22-,25-,26+,27-/m1/s1
• InChIKey: XNXXVFZJNZBURI-WCMQAIAJSA-N

Properties

• Density: 1.319g/cm³ (Cal.)
• Boiling point: 696.014°C at 760 mmHg (Cal.)
• Flash point: 230.497°C (Cal.)