Molecule

ID:106534

General Information
Structure
MolImage
Molecular Formula
C₈₄H₁₂₀N₂₂O₁₉
Molecular Mass
1741.9876
Exact Mass
1740.91000973
Charge
0
InChI
InChI=1S/C84H120N22O19/c1-8-50(6)71(103-80(117)66-30-21-39-104(66)82(119)61(27-15-17-35-85)95-69(107)47-94-73(110)56-46-70(108)125-68-45-54(124-7)32-33-55(56)68)81(118)102-63(41-49(4)5)77(114)100-65(43-52-24-13-10-14-25-52)79(116)101-64(42-51-22-11-9-12-23-51)78(115)98-60(29-20-38-93-84(89)90)75(112)99-62(40-48(2)3)76(113)97-59(74(111)96-58(72(86)109)28-19-37-92-83(87)88)26-16-18-36-91-57-34-31-53(105(120)121)44-67(57)106(122)123/h9-14,22-25,31-34,44-46,48-50,58-66,71,91H,8,15-21,26-30,35-43,47,85H2,1-7H3,(H2,86,109)(H,94,110)(H,95,107)(H,96,111)(H,97,113)(H,98,115)(H,99,112)(H,100,114)(H,101,116)(H,102,118)(H,103,117)(H4,87,88,92)(H4,89,90,93)/t50-,58+,59-,60-,61-,62-,63-,64-,65-,66-,71-/m0/s1
InChIKey
OGCGNHYYHLIBAR-NFHABCNISA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C)CCCNC(=N)N)Cc1ccccc1)Cc1ccccc1)CC(C)C)[C@H](CC)C)NC(=O)CNC(=O)c1cc(=O)oc2c1ccc(c2)OC
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1cc(=O)oc2c1ccc(OC)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@H](CCCNC(=N)N)C(=O)N
Calculated Properties
JChem
Acid pKa
12.058455
H Acceptors
26
H Donor
19
LogD (pH = 5.5)
-6.072648
LogD (pH = 7.4)
-5.6432996
Log P
1.0967408
Molar Refractivity
481.94
Polarizability
176.61325
Polar Surface Area
643.42
Rotatable Bonds
53
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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