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115088-47-6

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Basic Information
CAS No.: 115088-47-6
Name: Bacillomycin Fc
Molecular Structure:
Molecular Structure of 115088-47-6 (Bacillomycin Fc)
Formula: C52H84N12O14
Molecular Weight: 1101.30
Synonyms: 3-[6,12,22-Tris(2-amino-2-oxoethyl)-9-(4-hydroxybenzyl)-19-(1-hydroxyethyl)-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octaazacyclooctacosan-3-yl]propanamide;
Density: 1.155 g/cm3
Boiling Point: 1593.6 °C at 760 mmHg
Flash Point: 917.6 °C
PSA: 477.50000
LogP: 5.04410
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Specification

The Bacillomycin Fc (9CI), with the CAS registry number 115088-47-6. This chemical's molecular formula is C52H84N12O14 and molecular weight is 1101.30. What's more, its systematic name is 3-[6,12,22-Tris(2-amino-2-oxoethyl)-9-(4-hydroxybenzyl)-19-(1-hydroxyethyl)-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octaazacyclooctacosan-3-yl]propanamide.

Physical properties of Bacillomycin Fc are: (1)ACD/LogP: -4.32; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.31; (4)ACD/LogD (pH 7.4): -4.32; (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: 26; (10)#H bond donors: 18; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 262.18 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 282.95 cm3; (15)Molar Volume: 952.7 cm3; (16)Polarizability: 112.17×10-24 cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 917.6 °C; (20)Enthalpy of Vaporization: 260.72 kJ/mol; (21)Boiling Point: 1593.6 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CC1C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(=O)N1)Cc2ccc(O)cc2)CC(=O)N)CCCCCCCCCCC(C)CC)C(O)C)CC(=O)N)CCC(=O)N
(2)InChI: InChI=1/C52H84N12O14/c1-4-30(2)15-11-9-7-5-6-8-10-12-16-33-26-45(72)60-37(27-41(54)68)49(75)62-36(25-32-18-20-34(66)21-19-32)48(74)63-39(29-43(56)70)50(76)61-35(22-23-40(53)67)47(73)57-24-14-13-17-44(71)59-38(28-42(55)69)51(77)64-46(31(3)65)52(78)58-33/h18-21,30-31,33,35-39,46,65-66H,4-17,22-29H2,1-3H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H,57,73)(H,58,78)(H,59,71)(H,60,72)(H,61,76)(H,62,75)(H,63,74)(H,64,77)
(3)InChIKey: YXKHGFSEIGETSI-UHFFFAOYAH