Molecule

ID:133285

General Information
Structure
MolImage
Molecular Formula
C₅₉H₉₂N₁₈O₁₂S
Molecular Mass
1277.54018
Exact Mass
1276.68628147
Charge
0
InChI
InChI=1S/C59H92N18O12S/c1-33(2)29-42(74-53(85)43(30-37-19-21-38(78)22-20-37)70-47(79)32-68-54(86)45-17-11-26-76(45)56(88)41(73-49(81)34(3)60)16-10-25-67-59(64)65)52(84)69-35(4)50(82)75-44(31-36-13-7-6-8-14-36)57(89)77-27-12-18-46(77)55(87)72-40(15-9-24-66-58(62)63)51(83)71-39(48(61)80)23-28-90-5/h6-8,13-14,19-22,33-35,39-46,78H,9-12,15-18,23-32,60H2,1-5H3,(H2,61,80)(H,68,86)(H,69,84)(H,70,79)(H,71,83)(H,72,87)(H,73,81)(H,74,85)(H,75,82)(H4,62,63,66)(H4,64,65,67)
InChIKey
GBIKRMXHJFTOHS-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(N)C)CCCNC(=N)N)CC(C)C)C)Cc1ccccc1)CCCNC(=N)N
Isomeric Smiles
CC(C)CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(C)N
Calculated Properties
JChem
Acid pKa
9.514195
H Acceptors
19
H Donor
17
LogD (pH = 5.5)
-10.941914
LogD (pH = 7.4)
-8.9701
Log P
-4.583274
Molar Refractivity
355.0106
Polarizability
129.75774
Polar Surface Area
486.56
Rotatable Bonds
36
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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