Molecule

ID:106130

General Information
Structure
MolImage
Molecular Formula
C₆₄H₁₀₂O₃₇
Molecular Mass
1463.47248
Exact Mass
1462.6099942
Charge
0
InChI
InChI=1S/C46H78O35.C18H24O2/c1-12-20(55)40-68-13(5-48)32(12)75-41-26(61)25(60)37(18(10-53)69-41)81-46-39(67-4-2-3-47)31(66)38(19(11-54)74-46)80-45-30(65)24(59)36(17(9-52)73-45)79-44-29(64)23(58)35(16(8-51)72-44)78-43-28(63)22(57)34(15(7-50)71-43)77-42-27(62)21(56)33(76-40)14(6-49)70-42;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12-66H,2-11H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3
InChIKey
XMURHKLFGRLVRW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C.OCCCOC1C2OC(C(C1O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(C(OC3OC(C(OC4OC(C(O2)C(O)C4O)CO)C(C)C3O)CO)C(O)C1O)CO)CO
Isomeric Smiles
CC1C(O)C2OC(CO)C1OC1OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3OCCCO)C(O)C1O.CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2O
Calculated Properties
JChem
Acid pKa
11.612368
H Acceptors
35
H Donor
20
LogD (pH = 5.5)
-11.213247
LogD (pH = 7.4)
-11.213274
Log P
-11.213247
Molar Refractivity
246.1213
Polarizability
103.961075
Polar Surface Area
543.05
Rotatable Bonds
11
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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