12beta-Benzoyloxysimplexin
[CAS# 60195-69-9]

Identification

• Name: 12beta-Benzoyloxysimplexin
• Synonyms: Gnididilatin
• Molecular Formula: C₃₇H₄₈O₁₀
• Molecular Weight: 652.78
• CAS Registry Number: 60195-69-9
• SMILES: [C@@H]15[C@@]4(OC2(O[C@H]1[C@@](O2)([C@H](OC(=O)C3=CC=CC=C3)[C@H]4C)C(C)=C)CCCCCCCCC)[C@H]7[C@](O)([C@H](O)[C@]6(O[C@@H]56)CO)C(=O)C(=C7)C
• InChI: 1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1
• InChIKey: MAKBJYBPYTYDBJ-OMLIOTFFSA-N

Properties

• Density: 1.331g/cm³ (Cal.)
• Boiling point: 762.906°C at 760 mmHg (Cal.)
• Flash point: 234.348°C (Cal.)