Simplexin
[CAS# 1404-62-2]

Identification

• Name: Simplexin
• Synonyms: Simplexin
• Molecular Formula: C₃₀H₄₄O₈
• Molecular Weight: 532.67
• CAS Registry Number: 1404-62-2
• SMILES: [C@@H]14[C@@]3(OC2(O[C@H]1[C@@](O2)(C[C@H]3C)C(C)=C)CCCCCCCCC)[C@H]6[C@](O)([C@H](O)[C@]5(O[C@@H]45)CO)C(=O)C(=C6)C
• InChI: 1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1
• InChIKey: JAQJQYMDHBSCKO-ARLDKPGKSA-N

Properties

• Density: 1.289g/cm³ (Cal.)
• Boiling point: 665.827°C at 760 mmHg (Cal.)
• Flash point: 212.777°C (Cal.)