Molecule

ID:135812

General Information
Structure
MolImage
Molecular Formula
C₅₀H₄₈O₄
Molecular Mass
712.91372
Exact Mass
712.35526002
Charge
0
InChI
InChI=1S/C50H48O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
InChIKey
LLPQZABTDLOYAL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCOc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OCCCCCCCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1
Isomeric Smiles
CCCCCCCCOc1cc2c3c(ccc4c3c1c1c(cc3c5c1c4ccc5C(=O)c1c3cccc1)OCCCCCCCC)C(=O)c1c2cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
13.429074
LogD (pH = 7.4)
13.429074
Log P
13.429074
Molar Refractivity
219.9618
Polarizability
92.886284
Polar Surface Area
52.6
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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