Molecule

ID:129041

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₄O₁₄
Molecular Mass
594.56116
Exact Mass
594.19485577
Charge
0
InChI
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
NLAWPKPYBMEWIR-SKYQDXIQSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1cc(c2C(=O)C[C@H](Oc2c1)c1ccc(cc1)OC)O)CO)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
9.836656
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-0.011011509
LogD (pH = 7.4)
-0.01256503
Log P
-0.010991666
Molar Refractivity
138.7861
Polarizability
56.003212
Polar Surface Area
214.06
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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