Molecule

ID:136347

General Information
Structure
MolImage
Molecular Formula
C₄₅H₇₆O₂
Molecular Mass
649.08374
Exact Mass
648.58453167
Charge
0
InChI
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
NAACPBBQTFFYQB-XNTGVSEISA-N
Canonic Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
Isomeric Smiles
CC(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
14.199237
LogD (pH = 7.4)
14.199237
Log P
14.199237
Molar Refractivity
205.6431
Polarizability
80.84806
Polar Surface Area
26.3
Rotatable Bonds
21
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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