Molecule

ID:105943

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₆O₄
Molecular Mass
470.68384
Exact Mass
470.33960995
Charge
0
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)
InChIKey
MPDGHEJMBKOTSU-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)C)C(=O)O
Isomeric Smiles
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4443316
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.940498
LogD (pH = 7.4)
3.1778886
Log P
6.031328
Molar Refractivity
134.2685
Polarizability
53.29785
Polar Surface Area
74.6
Rotatable Bonds
1
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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