Molecule

ID:129623

General Information
Structure
MolImage
Molecular Formula
C₂₉H₅₂O
Molecular Mass
416.72258
Exact Mass
416.40181628
Charge
0
InChI
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
LGJMUZUPVCAVPU-HRJGVYIJSA-N
Canonic Smiles
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
Isomeric Smiles
O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](CC[C@@H](CC)C(C)C)C)C1
Calculated Properties
JChem
LogD (pH = 7.4)
8.25
LogD (pH = 5.5)
8.25
Log P
8.25
Rotatable Bonds
6
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
false
Acid pKa
-1.36
Polar Surface Area
20.23
Polarizability
54.93
Molar Refractivity
128.92
LOG S
-10.80
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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