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63700-39-0

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Basic Information
CAS No.: 63700-39-0
Name: (-)-N2-(6-Methyloctanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Leu-)
Molecular Structure:
Molecular Structure of 63700-39-0 ((-)-N2-(6-Methyloctanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Leu-L-A2bu-L-A2bu-L-Leu-))
Formula: C58H102N16O12
Molecular Weight: 1215.5305
Synonyms: L-Leucine, N2-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-,cyclic (10?;PolymyxinB1, 10-L-leucine-;1,4,7,10,13,16,19-Heptaazacyclotricosane, cyclic peptidederiv.;
Density: 1.24 g/cm3
Boiling Point: 1541.6 °C at 760 mmHg
Flash Point: 886.1 °C
PSA: 508.82000
LogP: 5.21450
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Specification

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