Molecule

ID:103812

General Information
Structure
MolImage
Molecular Formula
C₇₈H₁₂₂N₂₂O₁₉
Molecular Mass
1671.93928
Exact Mass
1670.92565979
Charge
0
InChI
InChI=1S/C78H122N22O19/c1-7-43(6)63(73(115)97-57(76(118)119)37-42(4)5)98-70(112)55(39-45-21-25-47(102)26-22-45)96-72(114)59-18-13-35-100(59)75(117)52(16-11-33-87-78(84)85)91-64(106)48(15-10-32-86-77(82)83)90-71(113)58-17-12-34-99(58)74(116)51(14-8-9-31-79)92-69(111)56(40-61(81)104)95-66(108)50(27-29-60(80)103)89-68(110)54(38-44-19-23-46(101)24-20-44)94-67(109)53(36-41(2)3)93-65(107)49-28-30-62(105)88-49/h19-26,41-43,48-59,63,101-102H,7-18,27-40,79H2,1-6H3,(H2,80,103)(H2,81,104)(H,88,105)(H,89,110)(H,90,113)(H,91,106)(H,92,111)(H,93,107)(H,94,109)(H,95,108)(H,96,114)(H,97,115)(H,98,112)(H,118,119)(H4,82,83,86)(H4,84,85,87)
InChIKey
DJQZWBXXRHNKCN-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(CC)C)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)N)CC(=O)N
Isomeric Smiles
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7129745
H Acceptors
26
H Donor
23
LogD (pH = 5.5)
-11.888161
LogD (pH = 7.4)
-11.462105
Log P
-9.611911
Molar Refractivity
449.8124
Polarizability
167.12505
Polar Surface Area
674.48
Rotatable Bonds
50
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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