Molecule

ID:133427

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₂N₂O₄
Molecular Mass
482.65478
Exact Mass
482.31445783
Charge
0
InChI
InChI=1S/C29H40N2O3.H2O/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33;/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3;1H2/t23-,24-,25+,26+,29+;/m1./s1
InChIKey
WCOYJDRCHHGMRK-BDEPKWELSA-N
Canonic Smiles
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2NCCCCCCN1C(=O)C=CC1=O)C.O
Isomeric Smiles
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2NCCCCCCN1C(=O)C=CC1=O)OC.O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8603927
LogD (pH = 7.4)
2.027778
Log P
5.099802
Molar Refractivity
135.8102
Polarizability
52.85797
Polar Surface Area
58.64
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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