Molecule

ID:129178

General Information
Structure
Molecular Formula
C₂₇H₂₂O₁₈
Molecular Mass
634.45278
Exact Mass
634.08061386
Charge
0
InChI
InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
InChIKey
JYPJJOONMBTTAR-MEZSAOBOSA-N
Canonic Smiles
O[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@@H](O)c3c(O)c(c2O)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
Oc1cc(cc(O)c1O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)c3[C@H](O)[C@H]1OC(=O)c23
Calculated Properties
JChem
Acid pKa
7.373833
H Acceptors
15
H Donor
12
LogD (pH = 5.5)
0.10302405
LogD (pH = 7.4)
-0.2734299
Log P
0.10876672
Molar Refractivity
143.0007
Polarizability
56.062843
Polar Surface Area
321.66
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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