Molecule

ID:119274

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄O₆
Molecular Mass
430.53386
Exact Mass
430.23553881
Charge
0
InChI
InChI=1S/C25H34O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3/t19-,20+,21+,23+,24+,25+/m1/s1
InChIKey
IASNEQDWRXBECK-IHKKISOYSA-N
Canonic Smiles
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)COC(=O)C
Isomeric Smiles
[C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
Calculated Properties
JChem
Acid pKa
15.600488
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.466182
LogD (pH = 7.4)
3.466182
Log P
3.466182
Molar Refractivity
114.1105
Polarizability
45.327984
Polar Surface Area
86.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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