3beta-O-De(3-Chloro-6-Methoxy-2-Methylbenzoyl)-2alpha-Hydroxy-Chlorothricin 4beta-(3-Chloro-6-Methoxy-2-Methylbenzoate)
[CAS# 134615-16-0]

Identification

• Name: 3beta-O-De(3-Chloro-6-Methoxy-2-Methylbenzoyl)-2alpha-Hydroxy-Chlorothricin 4beta-(3-Chloro-6-Methoxy-2-Methylbenzoate)
• Synonyms: Mc 034; Mc-034
• Molecular Formula: C₄₉H₆₁ClO₁₇
• Molecular Weight: 957.46
• CAS Registry Number: 134615-16-0
• SMILES: [C@H]15[C@]6([C@@H](C=C[C@@H]1[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](OC(=O)C2=C(O)C=CC(=C2C)Cl)[C@H](O)C3)C)[C@H](O)C4O)C)CCC5)CCCC\C=C/[C@H]8C7(OC(=C(OC6=O)C7=O)O)C[C@H](C(=C8)C(O)=O)C)C
• InChI: 1S/C49H61ClO17/c1-22-21-49-27(19-29(22)43(56)57)12-9-7-6-8-11-26-15-16-28-30(48(26,5)47(60)66-41(42(49)55)45(59)67-49)13-10-14-34(28)63-46-38(54)37(53)40(25(4)62-46)64-35-20-33(52)39(24(3)61-35)65-44(58)36-23(2)31(50)17-18-32(36)51/h9,12,15-19,22,24-28,30,33-35,37-40,46,51-54,59H,6-8,10-11,13-14,20-21H2,1-5H3,(H,56,57)/b12-9-/t22-,24-,25-,26-,27-,28+,30-,33-,34+,35+,37-,38?,39-,40-,46+,48-,49?/m1/s1
• InChIKey: ZIPORTAQQWPKEN-ITKXNXJMSA-N

Properties

• Density: 1.456g/cm³ (Cal.)
• Boiling point: 1032.409°C at 760 mmHg (Cal.)
• Flash point: 578.18°C (Cal.)