The IUPAC name of Vinflunine is methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(4R,6R,8S)-4-(1,1-difluoroethyl)-8-(methoxycarbonyl)-1,3,4,5,6,7,8,9-octahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-meth oxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate. With the CAS registry number 162652-95-1, it is also named as 4'-Deoxy-20',20'-difluoro-8'-norvincaleukoblastine. The product's category is Miscellaneous Natural Products. It is a novel fluorinated Vinca alkaloid undergoing research for the treatment of bladder cancer. In addition, its molecular formula is C45H54F2N4O8 and molecular weight is 816.93.
The other characteristics of Vinflunine can be summarized as: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 12; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 11; (6)XLogP3: 4.4; (7)Rotatable Bond Count: 10; (8)Exact Mass: 816.390971; (9)MonoIsotopic Mass: 816.390971; (10)Topological Polar Surface Area: 134; (11)Heavy Atom Count: 59; (12)Complexity: 1720; (13)Polar Surface Area: 112.01 Å2; (14)Index of Refraction: 1.652; (15)Molar Refractivity: 214.79 cm3; (16)Molar Volume: 587 cm3; (17)Polarizability: 85.14×10-24cm3; (18)Surface Tension: 65.7 dyne/cm; (19)Density: 1.39 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(C)[C@@H]9C[C@H]8CN(Cc2c1ccccc1nc2[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]67[C@@H](N4C)[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@@]5(/C=C\CN([C@@H]56)CC7)CC)C8)C9
(2)InChI: InChI=1/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1
(3)InChIKey: NMDYYWFGPIMTKO-HBVLKOHWBK