Molecule

ID:105495

General Information
Structure
MolImage
Molecular Formula
C₇₇H₁₂₀N₁₈O₂₆S
Molecular Mass
1745.9467
Exact Mass
1744.83418705
Charge
0
InChI
InChI=1S/C77H120N18O26S/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(H,82,107)(H,83,104)(H,84,109)(H,85,114)(H,86,115)(H,87,112)(H,88,116)(H,89,108)(H,90,118)(H,91,113)(H,92,111)(H,93,110)(H,94,117)(H,105,106)(H,120,121)
InChIKey
NXSIJWJXMWBCBX-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)CC(C)C)C(O)C)CCC(=O)N)CO)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CO)CCC(=O)O
Isomeric Smiles
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1644597
H Acceptors
28
H Donor
25
LogD (pH = 5.5)
-13.844905
LogD (pH = 7.4)
-13.994407
Log P
-13.8454485
Molar Refractivity
431.3265
Polarizability
169.79964
Polar Surface Area
718.82
Rotatable Bonds
55
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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