Molecule

ID:103813

General Information
Structure
MolImage
Molecular Formula
C₈₀H₁₂₂N₂₂O₁₉
Molecular Mass
1695.96068
Exact Mass
1694.92565979
Charge
0
InChI
InChI=1S/C80H122N22O19/c1-7-43(5)64(75(117)100-65(78(120)121)44(6)8-2)99-72(114)57(39-46-41-89-49-18-10-9-17-48(46)49)98-74(116)60-23-16-36-102(60)77(119)54(21-14-34-88-80(85)86)93-66(108)50(20-13-33-87-79(83)84)92-73(115)59-22-15-35-101(59)76(118)53(19-11-12-32-81)94-71(113)58(40-61(82)104)97-68(110)52(29-31-63(106)107)91-70(112)56(38-45-24-26-47(103)27-25-45)96-69(111)55(37-42(3)4)95-67(109)51-28-30-62(105)90-51/h9-10,17-18,24-27,41-44,50-60,64-65,89,103H,7-8,11-16,19-23,28-40,81H2,1-6H3,(H2,82,104)(H,90,105)(H,91,112)(H,92,115)(H,93,108)(H,94,113)(H,95,109)(H,96,111)(H,97,110)(H,98,116)(H,99,114)(H,100,117)(H,106,107)(H,120,121)(H4,83,84,87)(H4,85,86,88)
InChIKey
AQHXDDXOZXCFIS-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(CC)C)C(=O)O)C(CC)C)Cc1c[nH]c2c1cccc2)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)O)CC(=O)N
Isomeric Smiles
CCC(C)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)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)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2367694
H Acceptors
26
H Donor
23
LogD (pH = 5.5)
-9.832979
LogD (pH = 7.4)
-9.405604
Log P
-7.830479
Molar Refractivity
457.0188
Polarizability
170.94931
Polar Surface Area
664.25
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
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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