Molecule

ID:133471

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₉NO₅
Molecular Mass
481.62366
Exact Mass
481.28282335
Charge
0
InChI
InChI=1S/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8-/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
InChIKey
WIULKAASLBZREV-VROIVTGWSA-N
Canonic Smiles
O[C@@H]1CCC[C@@H](C)C/C=C\[C@@H]2[C@]3(OC(=O)CC1)C(=O)N[C@H]([C@@H]3[C@@H](C(=C)[C@H]2O)C)Cc1ccccc1
Isomeric Smiles
C[C@@H]1CCC[C@H](CCC(=O)O[C@]23[C@@H](/C=C\C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc1ccccc1)C)O)O
Calculated Properties
JChem
Acid pKa
13.135505
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6952925
LogD (pH = 7.4)
3.6952918
Log P
3.6952925
Molar Refractivity
135.4777
Polarizability
53.228237
Polar Surface Area
95.86
Rotatable Bonds
2
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