Molecule

ID:136337

General Information
Structure
MolImage
Molecular Formula
C₄₅H₇₄O₂
Molecular Mass
647.06786
Exact Mass
646.56888161
Charge
0
InChI
InChI=1S/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
FYMCIBHUFSIWCE-XNTGVSEISA-N
Canonic Smiles
CC/C=C/C/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/C/C=C/CC)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
13.837316
LogD (pH = 7.4)
13.837316
Log P
13.837316
Molar Refractivity
206.7597
Polarizability
80.61435
Polar Surface Area
26.3
Rotatable Bonds
20
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation