Isarolide
[CAS# 10409-85-5]

Identification

• Name: Isarolide
• Synonyms: (3S,6S,9R,12S,19R)-9-Isobutyl-3,12-Diisopropyl-6-Methyl-19-Nonyl-1-Oxa-4,7,10,13,16-Pentazacyclononadecane-2,5,8,11,14,17-Hexone; (3S,6S,9R,12S,19R)-9-Isobutyl-3,12-Diisopropyl-6-Methyl-19-Nonyl-1-Oxa-4,7,10,13,16-Pentazacyclononadecane-2,5,8,11,14,17-Triquinone; Isariin
• Molecular Formula: C₃₃H₅₉N₅O₇
• Molecular Weight: 637.86
• CAS Registry Number: 10409-85-5
• SMILES: [C@@H]1(NC([C@@H](NC(CNC(C[C@H](OC([C@@H](NC([C@@H](NC1=O)C)=O)C(C)C)=O)CCCCCCCCC)=O)=O)C(C)C)=O)CC(C)C
• InChI: 1S/C33H59N5O7/c1-9-10-11-12-13-14-15-16-24-18-26(39)34-19-27(40)37-28(21(4)5)32(43)36-25(17-20(2)3)31(42)35-23(8)30(41)38-29(22(6)7)33(44)45-24/h20-25,28-29H,9-19H2,1-8H3,(H,34,39)(H,35,42)(H,36,43)(H,37,40)(H,38,41)/t23-,24+,25+,28-,29-/m0/s1
• InChIKey: KIJLRIARMCGDJZ-YSWCBTLJSA-N

Properties

• Density: 1.004g/cm³ (Cal.)
• Boiling point: 946.362°C at 760 mmHg (Cal.)
• Flash point: 526.141°C (Cal.)