Molecule

ID:106151

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₈O₃
Molecular Mass
632.99822
Exact Mass
632.51684604
Charge
0
InChI
InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-17-32-18-23-40(46-41(44)45)36(28-32)33-24-26-42(5)34(29-33)19-20-35-38-22-21-37(31(4)16-14-15-30(2)3)43(38,6)27-25-39(35)42/h18-19,23,28,30-31,33,35,37-39H,7-17,20-22,24-27,29H2,1-6H3,(H,44,45)
InChIKey
KUXNVSCEYRWPSC-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCc1ccc(c(c1)C1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)OC(=O)O
Isomeric Smiles
CCCCCCCCCc1ccc(OC(=O)O)c(c1)C1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
Calculated Properties
JChem
Acid pKa
6.280735
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
14.004502
LogD (pH = 7.4)
12.921673
Log P
14.071059
Molar Refractivity
193.4267
Polarizability
76.38838
Polar Surface Area
46.53
Rotatable Bonds
16
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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