Molecule

ID:103567

General Information
Structure
MolImage
Molecular Formula
C₅₀H₈₃NO₂₁
Molecular Mass
1034.18812
Exact Mass
1033.54575868
Charge
0
InChI
InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
InChIKey
REJLGAUYTKNVJM-SGXCCWNXSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
Isomeric Smiles
O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3[C@H](O[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8[C@H](C)[C@]9(O[C@H]8C[C@H]7[C@@H]6CC[C@H]5C4)NC[C@@H](C)CC9)[C@H](O)[C@H]3O)CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO)OC[C@@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.55
LogD (pH = 5.5)
-4.62
Log P
-1.44
Rotatable Bonds
11
H Donor
13
H Acceptors
22
Lipinski's Rule of Five
false
Acid pKa
9.54
Polar Surface Area
337.86
Polarizability
110.07
Molar Refractivity
244.79
LOG S
-1.77
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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