Molecule

ID:125675

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₆O₄
Molecular Mass
448.59374
Exact Mass
448.26135963
Charge
0
InChI
InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
InChIKey
AHBKIEXBQNRDNL-FVCOMRFXSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O[C@](O1)(C)c1ccccc1)C(=O)C)C)C
Isomeric Smiles
O=C(C)[C@@]12O[C@@](O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC(=O)CC1)CC3)C)(c1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
5.74
LogD (pH = 5.5)
5.74
Log P
5.74
Rotatable Bonds
2
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
false
Acid pKa
17.63
Polar Surface Area
52.60
Polarizability
50.56
Molar Refractivity
127.37
LOG S
-7.02
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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