(-)-N2-(6-Methyloctanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Leu-)

The Polymyxin T1 (9CI) is an organic compound with the formula C₅₈H₁₀₂N₁₆O₁₂. The IUPAC name of this chemical is N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide. With the CAS registry number 63700-39-0, it is also named as Polymyxin B1, 10-L-leucine. The product's classification codes are Drug / Therapeutic Agent; Natural Product.

Physical properties about Polymyxin T1 (9CI) are: (1)CD/LogP: -0.75; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 28; (4)#H bond donors: 22; (5)#Freely Rotating Bonds: 36; (6)Polar Surface Area: 248.84 Å²; (7)Index of Refraction: 1.582; (8)Molar Refractivity: 326.3 cm³; (9)Molar Volume: 976.5 cm³; (10)Polarizability: 129.35×10^-24 cm³; (11)Surface Tension: 64 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 886.1 °C; (14)Enthalpy of Vaporization: 250.28 kJ/mol; (15)Boiling Point: 1541.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CC(C)C)CCN)CCN)CC(C)C)Cc2ccccc2)CCN)CCN)C(O)C)CCN)CCCCC(C)CC
(2)InChI: InChI=1/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)
(3)InChIKey: IQLZHIIINCHIKY-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)
(5)Std. InChIKey: IQLZHIIINCHIKY-UHFFFAOYSA-N