Molecule

ID:103754

General Information
Structure
MolImage
Molecular Formula
C₆₂H₉₇N₁₇O₁₈
Molecular Mass
1368.53668
Exact Mass
1367.71974935
Charge
0
InChI
InChI=1S/C56H85N17O12.3C2H4O2/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62;3*1-2(3)4/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64);3*1H3,(H,3,4)
InChIKey
HSZIJNSHLOKPMN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.CC(=O)O.CC(=O)O.NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccccc1)CO)Cc1ccccc1)CCCNC(=N)N)N
Isomeric Smiles
CC(=O)O.CC(=O)O.CC(=O)O.NCCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.394248
H Acceptors
20
H Donor
16
LogD (pH = 5.5)
-14.406016
LogD (pH = 7.4)
-12.291319
Log P
-7.1009636
Molar Refractivity
329.6928
Polarizability
120.08739
Polar Surface Area
468.9
Rotatable Bonds
33
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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