Phomopsin A
[CAS# 64925-80-0]

Identification

• Name: Phomopsin A
• Synonyms: 2-[15-Butan-2-Ylidene-9-[(3-Chloro-4,5-Dihydroxyphenyl)-Hydroxymethyl]-3-(2-Hydroxybutan-2-Yl)-10-Methyl-2,5,8,11,14,17-Hexaoxo-6-Prop-1-En-2-Yl-1,4,7,10,13,16-Hexazabicyclo[16.3.0]Henicos-19-En-12-Ylidene]Acetic Acid; 2-[9-[(3-Chloro-4,5-Dihydroxy-Phenyl)-Hydroxy-Methyl]-3-(1-Hydroxy-1-Methyl-Propyl)-6-Isopropenyl-10-Methyl-15-(1-Methylpropylidene)-2,5,8,11,14,17-Hexaoxo-1,4,7,10,13,16-Hexazabicyclo[16.3.0]Henicos-19-En-12-Ylidene]Acetic Acid; (2Z)-2-[(15Z)-9-[(3-Chloro-4,5-Dihydroxy-Phenyl)-Hydroxy-Methyl]-3-(1-Hydroxy-1-Methyl-Propyl)-6-Isopropenyl-10-Methyl-15-(1-Methylpropylidene)-2,5,8,11,14,17-Hexaoxo-1,4,7,10,13,16-Hexazabicyclo[16.3.0]Henicos-19-En-12-Ylidene]Acetic Acid
• Molecular Formula: C₃₆H₄₅ClN₆O₁₂
• Molecular Weight: 789.24
• CAS Registry Number: 64925-80-0
• SMILES: C3=C(C(C1C(NC(C(NC(C(=O)N2C(C(=O)NC(=C(\CC)C)/C(=O)NC(=C\C(=O)O)/C(=O)N1C)C=CC2)C(CC)(C)O)=O)C(C)=C)=O)O)C=C(O)C(=C3Cl)O
• InChI: 1S/C36H45ClN6O12/c1-8-17(5)25-32(51)38-20(15-23(45)46)34(53)42(7)26(27(47)18-13-19(37)28(48)22(44)14-18)33(52)39-24(16(3)4)31(50)41-29(36(6,55)9-2)35(54)43-12-10-11-21(43)30(49)40-25/h10-11,13-15,21,24,26-27,29,44,47-48,55H,3,8-9,12H2,1-2,4-7H3,(H,38,51)(H,39,52)(H,40,49)(H,41,50)(H,45,46)/b20-15-,25-17-
• InChIKey: SXYYHMMAHUAZMC-HGYKRRIKSA-N

Properties

• Density: 1.481g/cm³ (Cal.)
• Boiling point: 1188.194°C at 760 mmHg (Cal.)
• Flash point: 672.395°C (Cal.)