Molecule

ID:5687

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄O₈
Molecular Mass
428.43186
Exact Mass
428.14711773
Charge
0
InChI
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
InChIKey
QDLHCMPXEPAAMD-QAIWCSMKSA-N
Canonic Smiles
COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2
Isomeric Smiles
[C@@H]1(OC(=O)c2c3[C@]1(C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2)C)COC
Calculated Properties
JChem
Acid pKa
19.667614
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4426177
LogD (pH = 7.4)
1.4426177
Log P
1.4426177
Molar Refractivity
106.8572
Polarizability
41.506565
Polar Surface Area
109.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.31
LOG S
-3.55
Solubility (Water)
1.21e-01 g/l
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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