Molecule

ID:126577

General Information
Structure
MolImage
Molecular Formula
C₅₆H₈₀O₂₇
Molecular Mass
1185.2182
Exact Mass
1184.4886973
Charge
0
InChI
InChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1
InChIKey
VWUDFIOZFAFOMW-QUOOOCNJSA-N
Canonic Smiles
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)O)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O
Isomeric Smiles
Cc1c(cc2cc3C[C@@H]([C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)[C@@H](C(=O)c3c(c2c1O)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@@](C)([C@H]([C@H](C)O1)OC(=O)C)O)O[C@H]1C[C@H]([C@H]([C@@H](C)O1)OC(=O)O)O[C@@H]1C[C@H]([C@H]([C@@H](C)O1)OC)O
Calculated Properties
JChem
Acid pKa
6.3225846
H Acceptors
25
H Donor
9
LogD (pH = 5.5)
4.0107594
LogD (pH = 7.4)
2.9298956
Log P
4.0716653
Molar Refractivity
276.9178
Polarizability
113.97608
Polar Surface Area
379.57
Rotatable Bonds
20
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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