Rubradirin
[CAS# 11031-38-2]

Identification

• Name: Rubradirin
• Synonyms: Nsc99282; Rubradirin
• Molecular Formula: C₄₈H₄₆N₄O₂₀
• Molecular Weight: 998.91
• CAS Registry Number: 11031-38-2
• SMILES: C2=C(OC1OC(C(OC)C([N+]([O-])=O)(C1)C)C)C(=C(N=C2C(=O)NC3=C(OC4=C(C3=O)C=CC(=C4)OC)O)C(OC8C(O)C(=O)C5(OC6=C(NC5)C(=O)C7=C(C6=O)C(=C(O)C(=C7)C)C(=O)C(=C/C8C)\C)C)=O)O
• InChI: 1S/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54,57,59,62H,15-16H2,1-8H3,(H,51,61)/b17-11-
• InChIKey: HZJYMSYXRSCXPH-BOPFTXTBSA-N

Properties

• Density: 1.611g/cm³ (Cal.)
• Boiling point: 1233.436°C at 760 mmHg (Cal.)
• Flash point: 699.757°C (Cal.)