Molecule

ID:128021

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₀N₂O₃
Molecular Mass
464.6395
Exact Mass
464.30389315
Charge
0
InChI
InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1
InChIKey
NAGKTIAFDQEFJI-DPMIIFTQSA-N
Canonic Smiles
COc1ccc(cc1)C(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
Isomeric Smiles
O=C(NC(c1ccc(OC)cc1)(C)C)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1NC(=O)C=C[C@]31C)C
Calculated Properties
JChem
Acid pKa
14.187036
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2832904
LogD (pH = 7.4)
4.283503
Log P
4.283506
Molar Refractivity
134.5232
Polarizability
52.617916
Polar Surface Area
67.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
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