3-[(17-{(4E)-10-[(Diaminomethylene)Amino]-4-Methyl-4-Decen-2-Yl}-5,7,9,11,21,25,27,29,31,35,37,38,39-Tridecahydroxy-10,16,20,22,26,30,34-Heptamethyl-19-Oxo-18,41-Dioxabicyclo[35.3.1]Hentetraconta-12,1 4,22-Trien-3-Yl)Oxy]-3-Oxopropanoic Acid
[CAS# 189759-06-6]

Identification

• Name: 3-[(17-{(4E)-10-[(Diaminomethylene)Amino]-4-Methyl-4-Decen-2-Yl}-5,7,9,11,21,25,27,29,31,35,37,38,39-Tridecahydroxy-10,16,20,22,26,30,34-Heptamethyl-19-Oxo-18,41-Dioxabicyclo[35.3.1]Hentetraconta-12,1 4,22-Trien-3-Yl)Oxy]-3-Oxopropanoic Acid
• Synonyms: Malolactomycin D; Propanedioic acid, mono(17-(9-((aminoiminomethyl)amino)-1,3-dimethyl-3-nonenyl)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo(35.3.1)hentetraconta-12,14,22-trien-3-yl) ester
• Molecular Formula: C₆₁H₁₀₇N₃O₂₀
• Molecular Weight: 1202.51
• CAS Registry Number: 189759-06-6
• SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC(C)C(OC(=O)C(C)C(O)C(=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(C1)CC(O)C2O)C)C(CC(=C/CCCCC/N=C(\N)N)/C)C
• InChI: 1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13?,18-14?,33-16+,35-20?
• InChIKey: PQURQOOZPVJPIM-RSKOTYHHSA-N

Properties

• Density: 1.305g/cm³ (Cal.)
• Boiling point: 1260.011°C at 760 mmHg (Cal.)
• Flash point: 715.829°C (Cal.)
• Refractive index: 1.571 (Cal.)