Molecule
ID:102722
General Information
Molecular Formula
C₂₇H₃₆O₁₉
Molecular Mass
664.56334
Exact Mass
664.18507893
Charge
0
InChI
InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2
InChIKey
NLLBWFFSGHKUSY-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O.O.O.O
Isomeric Smiles
O.O.O.CC1OC(OCC2OC(Oc3c(oc4c(c(O)cc(O)c4)c3=O)c3cc(O)c(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O
Calculated Properties
JChem
Acid pKa
6.4339614
H Acceptors
16
H Donor
10
LogD (pH = 5.5)
-0.91626626
LogD (pH = 7.4)
-1.8846226
Log P
-0.868761
Molar Refractivity
140.1451
Polarizability
55.293434
Polar Surface Area
265.52
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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