Molecule

ID:129405

General Information
Structure
MolImage
Molecular Formula
C₅₀H₈₄O₂₁
Molecular Mass
1021.18936
Exact Mass
1020.55050971
Charge
0
InChI
InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/t26-,27+,28+,29-,30-,31+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1
InChIKey
DGRGOOVTCYVEDQ-FQQVSXDLSA-N
Canonic Smiles
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](CO)[C@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C\C)/C)OC(=O)[C@H](CC)C
Isomeric Smiles
O=C1CCCCCCCCC[C@H](CCCCC)O[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@@H](C)O2)O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H]([C@@H](O1)[C@H]3OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@H]1O)C)[C@H]([C@@H]([C@H](O2)CO)O)O
Calculated Properties
JChem
Acid pKa
12.041406
H Acceptors
18
H Donor
7
LogD (pH = 5.5)
5.933876
LogD (pH = 7.4)
5.933866
Log P
5.933876
Molar Refractivity
247.0667
Polarizability
101.47055
Polar Surface Area
294.35
Rotatable Bonds
14
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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