Molecule

ID:132780

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₃NO₃
Molecular Mass
535.80022
Exact Mass
535.40254456
Charge
0
InChI
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
InChIKey
MSCCTZZBYHQMQJ-AZAGJHQNSA-N
Canonic Smiles
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1cccnc1)C)CCC[C@@H](CCCC(C)C)C
Isomeric Smiles
Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)c1cccnc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
11.253049
LogD (pH = 7.4)
11.25502
Log P
11.255046
Molar Refractivity
163.0392
Polarizability
63.6106
Polar Surface Area
48.42
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation