Molecule

ID:73279

General Information
Structure
MolImage
Molecular Formula
C₆₅H₈₂N₂O₁₈S₂
Molecular Mass
1243.47918
Exact Mass
1242.50040579
Charge
0
InChI
InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2
InChIKey
XXZSQOVSEBAPGS-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
Isomeric Smiles
c1(c(cc2c(c1)CC[N+](C2Cc1ccc(c(c1)OC)OC)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C(c2cc(c(cc2CC1)OC)OC)Cc1ccc(c(c1)OC)OC)C)C)OC)OC.c1ccccc1S(=O)(=O)[O-].c1ccccc1S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
-0.96
Log P
-0.96
Rotatable Bonds
28
H Donor
0
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
-4.11
Polar Surface Area
126.44
Polarizability
105.29
Molar Refractivity
280.68
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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