Molecule

ID:104276

General Information
Structure
MolImage
Molecular Formula
C₄₂H₇₂O₃₆
Molecular Mass
1152.99948
Exact Mass
1152.38032862
Charge
0
InChI
InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1
InChIKey
ZHZITDGOAFCURV-VVTKTIMZSA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
Isomeric Smiles
[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-14.19
LogD (pH = 5.5)
-14.19
Log P
-14.19
Rotatable Bonds
23
H Donor
23
H Acceptors
36
Lipinski's Rule of Five
false
Acid pKa
11.53
Polar Surface Area
593.12
Polarizability
108.12
Molar Refractivity
231.83
LOG S
6.95
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
No Data Available
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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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