Molecule

ID:126604

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₄O₆
Molecular Mass
442.54456
Exact Mass
442.23553881
Charge
0
InChI
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
InChIKey
SCULJPGYOQQXTK-OLRINKBESA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C
Isomeric Smiles
O=c1occ(cc1)[C@@H]1[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]32O[C@@H]3[C@@H]1OC(=O)C
Calculated Properties
JChem
Acid pKa
18.296396
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8077369
LogD (pH = 7.4)
2.807737
Log P
2.807737
Molar Refractivity
116.7761
Polarizability
46.63464
Polar Surface Area
85.36
Rotatable Bonds
3
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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