Molecule

ID:129381

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀O₁₅
Molecular Mass
594.5181
Exact Mass
594.15847026
Charge
0
InChI
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
InChIKey
HGUVPEBGCAVWID-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2cc3oc(cc(=O)c3c(c2C2OC(CO)C(C(C2O)O)O)O)c2ccc(cc2)O)C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)OC1C(C(C(C(O1)CO)O)O)O)C1C(C(C(C(O1)CO)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
7.99141
H Acceptors
15
H Donor
10
LogD (pH = 5.5)
-2.3200874
LogD (pH = 7.4)
-2.4202497
Log P
-2.3186998
Molar Refractivity
138.1766
Polarizability
54.541706
Polar Surface Area
256.29
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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