12beta-(Benzoyloxy)-22,23,24,25-Tetradehydrosimplexin 20-Hexadecanoate
[CAS# 60195-68-8]

Identification

• Name: 12beta-(Benzoyloxy)-22,23,24,25-Tetradehydrosimplexin 20-Hexadecanoate
• Synonyms: Gnidilatidin 20-Palmitate; Nsc261426
• Molecular Formula: C₅₃H₇₄O₁₁
• Molecular Weight: 887.16
• CAS Registry Number: 60195-68-8
• SMILES: [C@@]46([C@@H]([C@H]([C@]35C1C=C(C([C@@]1(O)[C@@H]([C@@]2([C@@H](O2)[C@H]3[C@H]4O[C@@](/C=C/C=C/CCCCC)(O5)O6)COC(CCCCCCCCCCCCCCC)=O)O)=O)C)C)OC(C7=CC=CC=C7)=O)C(C)=C
• InChI: 1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40?,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1
• InChIKey: RVYDSMXGZPSDMF-ZKMIAEEZSA-N

Properties

• Density: 1.202g/cm³ (Cal.)
• Boiling point: 880.049°C at 760 mmHg (Cal.)
• Flash point: 242.539°C (Cal.)