Isobaccharinol
[CAS# 63814-57-3]

Identification

• Name: Isobaccharinol
• Synonyms: Baccharinol (B800157k385 And F351); Verrucarin A, 7'-Deoxo-2'-Deoxy-2',3'-Epoxy-4'8-Dihydroxy-7'-(1-Hydroxyethyl)-; Neuro_000138
• Molecular Formula: C₂₉H₃₈O₁₁
• Molecular Weight: 562.61
• CAS Registry Number: 63814-57-3
• SMILES: CC25C1(OC1)C6OC3C2(CC(O)C(=C3)C)COC(=O)C4OC4(C(O)COC(/C=C\C=C/C(OC5C6)=O)C(O)C)C
• InChI: 1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5-,8-6-
• InChIKey: ZGOCMMMDEQOCDU-SFECMWDFSA-N

Properties

• Density: 1.414g/cm³ (Cal.)
• Boiling point: 826.159°C at 760 mmHg (Cal.)
• Flash point: 272.087°C (Cal.)