Molecule

ID:106034

General Information
Structure
MolImage
Molecular Formula
C₄₉H₆₈N₁₄O₁₅
Molecular Mass
1093.14902
Exact Mass
1092.49885755
Charge
0
InChI
InChI=1S/C49H68N14O15/c1-25(2)17-34(59-48(72)37-10-8-16-61(37)41(65)19-28-20-42(66)78-39-22-30(77-6)12-13-31(28)39)45(69)55-24-40(64)57-35(18-26(3)4)46(70)60-36(23-54-32-14-11-29(62(73)74)21-38(32)63(75)76)47(71)56-27(5)44(68)58-33(43(50)67)9-7-15-53-49(51)52/h11-14,20-22,25-27,33-37,54H,7-10,15-19,23-24H2,1-6H3,(H2,50,67)(H,55,69)(H,56,71)(H,57,64)(H,58,68)(H,59,72)(H,60,70)(H4,51,52,53)
InChIKey
RQASLOJQHHELIQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)C)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C)CC(C)C
Isomeric Smiles
COc1cc2c(cc1)c(CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)N)cc(=O)o2
Calculated Properties
JChem
Acid pKa
11.0632
H Acceptors
18
H Donor
11
LogD (pH = 5.5)
-3.1789074
LogD (pH = 7.4)
-3.165294
Log P
-1.3903474
Molar Refractivity
289.616
Polarizability
105.816345
Polar Surface Area
439.1
Rotatable Bonds
29
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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