Molecule

ID:130972

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₂O₂
Molecular Mass
456.74338
Exact Mass
456.3967309
Charge
0
InChI
InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
CKDZWMVGDHGMFR-GTPODGLVSA-N
Canonic Smiles
CCCC(=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
CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
8.699119
LogD (pH = 7.4)
8.699119
Log P
8.699119
Molar Refractivity
138.9959
Polarizability
55.471222
Polar Surface Area
26.3
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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