Molecule

ID:120138

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₄O₁₄
Molecular Mass
582.55046
Exact Mass
582.19485577
Charge
0
InChI
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21?,22+,23+,24+,25-,26-,27-/m0/s1
InChIKey
CWBZAESOUBENAP-UECFNAJNSA-N
Canonic Smiles
OC[C@@H]1O[C@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@H]([C@@H](C1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
[C@H]1([C@H](O[C@H](C([C@H]1O)O)CO)Oc1cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
Calculated Properties
JChem
Acid pKa
9.337157
H Acceptors
14
H Donor
9
LogD (pH = 5.5)
0.903484
LogD (pH = 7.4)
0.89857626
Log P
0.90354675
Molar Refractivity
136.7213
Polarizability
54.758804
Polar Surface Area
236.06
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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