Molecule
ID:119260
General Information
Molecular Formula
C₂₆H₃₆O₅
Molecular Mass
428.56104
Exact Mass
428.25627425
Charge
0
InChI
InChI=1S/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h13-14,19-22H,7-12H2,1-6H3/t19-,20-,21+,22+,24-,25+,26+/m1/s1
InChIKey
SDHHPVPFUVQWKY-GASPXHKJSA-N
Canonic Smiles
CC(=O)O[C@@H]1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
Isomeric Smiles
C12=C[C@H](OC(=O)C)CC[C@@]1([C@@H]1[C@@H](C=C2C)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
Calculated Properties
JChem
Acid pKa
17.829681
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7535312
LogD (pH = 7.4)
3.7535312
Log P
3.7535312
Molar Refractivity
118.7043
Polarizability
46.82533
Polar Surface Area
69.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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