Molecule

ID:613

General Information
Structure
Loading...
Molecular Formula
C₅₃H₇₂N₂O₁₂++
Molecular Mass
929.14498
Exact Mass
928.50852575
Charge
2
InChI
InChI=1S/C53H72N2O12/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/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChIKey
YXSLJKQTIDHPOT-UHFFFAOYSA-N
Canonic Smiles
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
O(c1cc2C([N+](CCc2cc1OC)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C(c2c(CC1)cc(OC)c(OC)c2)Cc1cc(OC)c(OC)cc1)C)C)Cc1cc(OC)c(OC)cc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
-0.96
Log P
-0.96
Rotatable Bonds
26
H Donor
0
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
-4.11
Polar Surface Area
126.44
Polarizability
105.36
Molar Refractivity
280.68
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...