3beta-O-de(3-chloro-6-methoxy-2-methylbenzoyl)-Chlorothricin 4beta-(3-chloro-6-methoxy-2-methylbenzoate)
[CAS# 134615-15-9]

Identification

• Name: 3beta-O-de(3-chloro-6-methoxy-2-methylbenzoyl)-Chlorothricin 4beta-(3-chloro-6-methoxy-2-methylbenzoate)
• Synonyms: Mc-033; Chlorothricin, 3B-O-De(3-Chloro-6-Methoxy-2-Methylbenzoyl)-, 4B-(3-Chloro-6-Methoxy-2-Methylbenzoate)
• Molecular Formula: C₄₉H₆₁ClO₁₆
• Molecular Weight: 941.46
• CAS Registry Number: 134615-15-9
• 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)C4)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/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-36(29)62-37-20-34(52)40(25(3)60-37)63-38-21-35(53)41(26(4)61-38)64-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-53,58H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29+,31-,34-,35-,36+,37-,38-,40-,41-,48-,49?/m1/s1
• InChIKey: NDULHAIMRMRORL-XRIHGTRMSA-N

Properties

• Density: 1.426g/cm³ (Cal.)
• Boiling point: 1016.081°C at 760 mmHg (Cal.)
• Flash point: 568.305°C (Cal.)