Simalikalactone D
[CAS# 35321-80-3]

Identification

• Name: Simalikalactone D
• Synonyms: Aids058883; Picras-3-Ene-2,16-Dione, 13,20-Epoxy-1,11,12-Trihydroxy-15-[(2R)-2-Methyl-1-Oxobutoxy]-,[1.Beta.,11.Beta.,12.Alpha.,15.Beta.,]; C08783
• Molecular Formula: C₂₅H₃₄O₉
• Molecular Weight: 478.54
• CAS Registry Number: 35321-80-3
• SMILES: [C@]135[C@@H]4[C@]([C@@H](O)[C@@H]([C@@H]1[C@]2([C@@H](C(=O)C=C([C@@H]2C[C@H]3OC(=O)[C@@H]4OC(=O)[C@@H](CC)C)C)O)C)O)(C)OC5
• InChI: 1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
• InChIKey: OKIKYYZNNZCZRX-UWGUCYGSSA-N

Properties

• Density: 1.387g/cm³ (Cal.)
• Boiling point: 677.675°C at 760 mmHg (Cal.)
• Flash point: 228.254°C (Cal.)