Molecule

ID:1095

General Information
Structure
MolImage
Molecular Formula
C₅₈H₈₀N₂O₁₄++
Molecular Mass
1029.2608
Exact Mass
1028.56095525
Charge
2
InChI
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
InChIKey
ILVYCEVXHALBSC-OTBYEXOQSA-N
Canonic Smiles
COc1cc2c(cc1OC)CC[N+]([C@@H]2Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC
Isomeric Smiles
O(CCC[N+]1([C@@H](c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)c(OC)c1)C)C(=O)CC/C=C/CCC(=O)OCCC[N+]1([C@@H](c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)c(OC)c1)C
Calculated Properties
JChem
Acid pKa
18.588257
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
-0.7599932
LogD (pH = 7.4)
-0.7599932
Log P
-0.7599932
Molar Refractivity
308.744
Polarizability
110.939766
Polar Surface Area
144.9
Rotatable Bonds
30
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.8
LOG S
-7.53
Solubility (Water)
3.26e-05 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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