Molecule

ID:108037

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₀O₄
Molecular Mass
534.7691
Exact Mass
534.37091008
Charge
0
InChI
InChI=1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25?,28?,29-,30?,31?,34+,35-/m1/s1
InChIKey
DNRPYEJJPBQNQB-XQTCYUQUSA-N
Canonic Smiles
CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)c1ccccc1C(=O)O)C)C
Isomeric Smiles
CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.083753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.880099
LogD (pH = 7.4)
5.8020077
Log P
9.265772
Molar Refractivity
157.6947
Polarizability
61.80642
Polar Surface Area
63.6
Rotatable Bonds
9
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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