Molecule

ID:127307

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₄O₃
Molecular Mass
440.65786
Exact Mass
440.32904527
Charge
0
InChI
InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
InChIKey
TXHUMRBWIWWBGW-GVGNIZHQSA-N
Canonic Smiles
CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Isomeric Smiles
O=C(O[C@H]1CC[C@H]2[C@H]3[C@@H](c4ccc(O)cc4CC3)CC[C@]12C)CCCCCCCCCC
Calculated Properties
JChem
Acid pKa
10.327061
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
8.443706
LogD (pH = 7.4)
8.443201
Log P
8.443712
Molar Refractivity
130.4911
Polarizability
51.723835
Polar Surface Area
46.53
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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