Molecule

ID:131446

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₀O₂
Molecular Mass
454.7275
Exact Mass
454.38108084
Charge
0
InChI
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKey
IZEUIYYDWBKERE-ZRODXFKISA-N
Canonic Smiles
CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
Isomeric Smiles
CC[C@H](/C=C/[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)C)C)C)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.923681
LogD (pH = 7.4)
7.923681
Log P
7.923681
Molar Refractivity
140.0342
Polarizability
55.23524
Polar Surface Area
26.3
Rotatable Bonds
7
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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