Molecule

ID:81891

General Information
Structure
MolImage
Molecular Formula
C₈₈H₁₁₂O₈
Molecular Mass
1297.82608
Exact Mass
1296.83572054
Charge
0
InChI
InChI=1S/C88H112O8/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89/h33-48,89-96H,25-32H2,1-24H3
InChIKey
OLZFZIXORGGLLS-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc(c1)c2O)cc(c6)C(C)(C)C)O)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
Isomeric Smiles
Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1cc(cc(c1O)Cc1c(c(cc(c1)C(C)(C)C)C2)O)C(C)(C)C)O)O)O)O)C(C)(C)C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
7.627194
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
26.66306
LogD (pH = 7.4)
26.420933
Log P
26.66628
Molar Refractivity
403.072
Polarizability
154.11703
Polar Surface Area
161.84
Rotatable Bonds
8
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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