Molecule

ID:103878

General Information
Structure
MolImage
Molecular Formula
C₆₉H₈₇N₁₅O₁₂
Molecular Mass
1318.52238
Exact Mass
1317.6658633
Charge
0
InChI
InChI=1S/C69H87N15O12/c1-42(2)59(67(93)81-54(35-46-25-27-49(85)28-26-46)61(87)76-51(69(95)96)22-12-13-29-70)83-65(91)55(34-45-20-10-5-11-21-45)78-62(88)52(32-43-16-6-3-7-17-43)77-64(90)56(36-47-38-71-40-74-47)79-63(89)53(33-44-18-8-4-9-19-44)80-66(92)58-24-15-31-84(58)68(94)57(37-48-39-72-41-75-48)82-60(86)50-23-14-30-73-50/h3-11,16-21,25-28,38-42,50-59,73,85H,12-15,22-24,29-37,70H2,1-2H3,(H,71,74)(H,72,75)(H,76,87)(H,77,90)(H,78,88)(H,79,89)(H,80,92)(H,81,93)(H,82,86)(H,83,91)(H,95,96)
InChIKey
AIRMFERKNRDUKD-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1)Cc1[nH]cnc1)Cc1ccccc1)Cc1[nH]cnc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)O
Isomeric Smiles
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.38737
H Acceptors
16
H Donor
14
LogD (pH = 5.5)
-5.602362
LogD (pH = 7.4)
-3.5344117
Log P
-2.0928175
Molar Refractivity
353.3181
Polarizability
137.44464
Polar Surface Area
406.05
Rotatable Bonds
35
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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