Molecule

ID:129219

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆O₃
Molecular Mass
408.57294
Exact Mass
408.26644501
Charge
0
InChI
InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKey
FLGJKPPXEKYCBY-AKCFYGDASA-N
Canonic Smiles
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=C2)OC1CCCC1)OC(=O)C
Isomeric Smiles
O=C(O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3C(=CC[C@@H]21)C=C(OC1CCCC1)CC3)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.756679
LogD (pH = 7.4)
4.756679
Log P
4.756679
Molar Refractivity
120.2852
Polarizability
46.69227
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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