Molecule

ID:105279

General Information
Structure
MolImage
Molecular Formula
C₆₀H₁₀₃N₂₁O₁₇
Molecular Mass
1390.59032
Exact Mass
1389.78408094
Charge
0
InChI
InChI=1S/C60H103N21O17/c1-32(2)28-42(58(97)98)78-53(92)41(29-33-15-17-34(84)18-16-33)77-50(89)37(11-4-6-24-62)74-54(93)43(30-82)79-51(90)38(12-7-25-70-59(66)67)73-52(91)39(20-22-47(65)86)75-55(94)44(31-83)80-56(95)45-14-9-27-81(45)57(96)40(13-8-26-71-60(68)69)76-49(88)36(10-3-5-23-61)72-48(87)35(63)19-21-46(64)85/h15-18,32,35-45,82-84H,3-14,19-31,61-63H2,1-2H3,(H2,64,85)(H2,65,86)(H,72,87)(H,73,91)(H,74,93)(H,75,94)(H,76,88)(H,77,89)(H,78,92)(H,79,90)(H,80,95)(H,97,98)(H4,66,67,70)(H4,68,69,71)
InChIKey
KISWVXRQTGLFGD-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)N)N)CCCCN)CCCNC(=N)N)CO)CCC(=O)N)CCCNC(=N)N)CO
Isomeric Smiles
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4431422
H Acceptors
26
H Donor
24
LogD (pH = 5.5)
-22.004856
LogD (pH = 7.4)
-19.464548
Log P
-13.460335
Molar Refractivity
371.2225
Polarizability
136.99521
Polar Surface Area
668.24
Rotatable Bonds
48
Lipinski's Rule of Five
false
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
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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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