Molecule

ID:526

General Information
Structure
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Molecular Formula
C₅₅H₇₅N₁₇O₁₃
Molecular Mass
1182.2901
Exact Mass
1181.57302555
Charge
0
InChI
InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)
InChIKey
XLXSAKCOAKORKW-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCN=C(N)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1
Isomeric Smiles
O=C(N1C(CCC1)C(=O)NCC(=O)N)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)Cc1ccc(O)cc1)CC(C)C)CCCN=C(N)N
Calculated Properties
JChem
Acid pKa
9.470687
H Acceptors
17
H Donor
16
LogD (pH = 5.5)
-8.74699
LogD (pH = 7.4)
-7.980599
Log P
-6.3192887
Molar Refractivity
302.5053
Polarizability
117.86165
Polar Surface Area
474.63
Rotatable Bonds
31
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.09
LOG S
-4.3
Solubility (Water)
5.88e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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