Molecule

ID:131051

General Information
Structure
MolImage
Molecular Formula
C₇₉H₁₁₄N₁₈O₂₄S
Molecular Mass
1731.92166
Exact Mass
1730.79740762
Charge
0
InChI
InChI=1S/C79H114N18O24S/c1-10-41(6)64(76(117)90-54(33-58(81)102)72(113)94-63(40(4)5)79(120)121)95-75(116)62(39(2)3)93-70(111)52(31-46-20-15-12-16-21-46)88-68(109)50(27-28-61(105)106)87-74(115)57-22-17-29-97(57)78(119)55(34-59(82)103)91-77(118)65(43(8)99)96-71(112)53(32-47-23-25-48(101)26-24-47)89-73(114)56(36-98)92-69(110)51(30-45-18-13-11-14-19-45)86-60(104)35-83-66(107)42(7)85-67(108)49(80)37-122-38-84-44(9)100/h11-16,18-21,23-26,39-43,49-57,62-65,98-99,101H,10,17,22,27-38,80H2,1-9H3,(H2,81,102)(H2,82,103)(H,83,107)(H,84,100)(H,85,108)(H,86,104)(H,87,115)(H,88,109)(H,89,114)(H,90,117)(H,91,118)(H,92,110)(H,93,111)(H,94,113)(H,95,116)(H,96,112)(H,105,106)(H,120,121)
InChIKey
DOFZBSAZZNPGLN-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(CSCNC(=O)C)N)C)CO)Cc1ccc(cc1)O)CC(=O)N)CCC(=O)O)Cc1ccccc1)C
Isomeric Smiles
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(CSCNC(=O)C)N
Calculated Properties
JChem
Acid pKa
3.195307
H Acceptors
25
H Donor
22
LogD (pH = 5.5)
-10.344357
LogD (pH = 7.4)
-12.19578
Log P
-9.089191
Molar Refractivity
432.2084
Polarizability
169.73962
Polar Surface Area
675.2
Rotatable Bonds
51
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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