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1405-52-3

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Basic Information
CAS No.: 1405-52-3
Name: Sulphomyxin
Molecular Structure:
Molecular Structure of 1405-52-3 (Sulphomyxin)
Formula: C53H92N16O13
Molecular Weight: 1161.397
Synonyms: Sulfomyxin [USAN:INN]; Pentakis(N-sulfomethyl)polymyxin B; Sulfomyxin; Sulfomyxina; Sulfomyxinum; Sulphomyxin
Density: 1.29 g/cm3
Boiling Point: 1578.7 °C at 760 mmHg
Flash Point: 908.6 °C
PSA: 490.66000
LogP: 1.09570
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Specification

The Sulphomyxin is an organic compound with the formula C53H92N16O13. The IUPAC name of this chemical is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(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]hexanamide. With the CAS registry number 1405-52-3, it is also named as Sulfomyxinum. Besides, its molecular weight is 1161.397.

Physical properties about Sulphomyxin are: (1)ACD/LogP: -4.28; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -11.37; (4)ACD/LogD (pH 7.4): -11.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 29; (10)#H bond donors: 23; (11)#Freely Rotating Bonds: 34; (12)Polar Surface Area: 258.07 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 304.7 cm3; (15)Molar Volume: 893.5 cm3; (16)Polarizability: 120.79×10-24 cm3; (17)Surface Tension: 69.6 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 908.6 °C; (20)Enthalpy of Vaporization: 257.71 kJ/mol; (21)Boiling Point: 1578.7 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1
(2)InChIKey: IBXMIMUNGWUQJT-LBLHMCFUBI
(3)Std. InChI: InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1
(4)Std. InChIKey: IBXMIMUNGWUQJT-LBLHMCFUSA-N