Molecule

ID:130482

General Information
Structure
MolImage
Molecular Formula
C₅₂H₇₆O₂₄
Molecular Mass
1085.14544
Exact Mass
1084.47265331
Charge
0
InChI
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1
InChIKey
CFCUWKMKBJTWLW-GWRQQDNDSA-N
Canonic Smiles
CO[C@@H](C1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O
Isomeric Smiles
Cc1c(cc2cc3CC([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)O)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
Calculated Properties
JChem
Acid pKa
8.491704
H Acceptors
24
H Donor
11
LogD (pH = 5.5)
2.0724516
LogD (pH = 7.4)
2.0391889
Log P
2.072891
Molar Refractivity
257.0091
Polarizability
105.68714
Polar Surface Area
358.2
Rotatable Bonds
15
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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