Molecule

ID:131236

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₄O₇
Molecular Mass
410.50116
Exact Mass
410.23045343
Charge
0
InChI
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16?,17-,19-,20-,21+,22-/m0/s1
InChIKey
CLOQVZCSBYBUPB-VDCUXWMXSA-N
Canonic Smiles
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H](C1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]2(C1C(CC[C@@H]2O)(C)C)C)O)C)O
Calculated Properties
JChem
Acid pKa
11.550784
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.3561152
LogD (pH = 7.4)
1.356085
Log P
1.3561156
Molar Refractivity
104.4681
Polarizability
42.281574
Polar Surface Area
113.29
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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