Rifandin

The Rifamycin,3-[[[4-(2-methylpropyl)-1-piperazinyl]imino]methyl]-, with CAS registry number 89499-17-2, belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Pharmaceuticals. It has the systematic name of (8E,24E)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-({[4-(2-methylpropyl)piperazin-1-yl]amino}methylidene)-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoim ino)naphtho[2,1-b]furan-21-yl acetate. And the chemical formula of this chemical is C₄₆H₆₄N₄O₁₂.

Physical properties of Rifamycin,3-[[[4-(2-methylpropyl)-1-piperazinyl]imino]methyl]-: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 16; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 155.08 Å²; (7)Index of Refraction: 1.618; (8)Molar Refractivity: 230.85 cm³; (9)Molar Volume: 658.5 cm³; (10)Polarizability: 91.51×10^-24cm³; (11)Surface Tension: 63.6 dyne/cm; (12)Density: 1.31 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2c3c5C(=O)C4(O/C=C/C(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(/C=C\C=C(/C(=O)NC(/C\2=C\NN1CCN(CC(C)C)CC1)=C(\O)c3c(O)c(c5O4)C)C)C)C)C
(2)InChI: InChI=1/C46H64N4O12/c1-23(2)22-49-16-18-50(19-17-49)47-21-31-36-41(56)34-33(40(31)55)35-43(29(8)39(34)54)62-46(10,44(35)57)60-20-15-32(59-11)26(5)42(61-30(9)51)28(7)38(53)27(6)37(52)24(3)13-12-14-25(4)45(58)48-36/h12-15,20-21,23-24,26-28,32,37-38,42,47,52-54,56H,16-19,22H2,1-11H3,(H,48,58)/b13-12+,20-15+,25-14+,31-21+
(3)InChIKey: AWUDMMYDVXKZFX-GFLVIDLFBD
(4)Std. InChI: InChI=1S/C46H64N4O12/c1-23(2)22-49-16-18-50(19-17-49)47-21-31-36-41(56)34-33(40(31)55)35-43(29(8)39(34)54)62-46(10,44(35)57)60-20-15-32(59-11)26(5)42(61-30(9)51)28(7)38(53)27(6)37(52)24(3)13-12-14-25(4)45(58)48-36/h12-15,20-21,23-24,26-28,32,37-38,42,47,52-54,56H,16-19,22H2,1-11H3,(H,48,58)/b13-12+,20-15+,25-14+,31-21+
(5)Std. InChIKey: AWUDMMYDVXKZFX-GFLVIDLFSA-N