Molecule

ID:949

General Information
Structure
MolImage
Molecular Formula
C₄₇H₇₄O₁₉
Molecular Mass
943.07906
Exact Mass
942.48243015
Charge
0
InChI
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
InChIKey
OBATZBGFDSVCJD-LALPQLPRSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[C@@H]1(C[C@@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@H]1[C@H](C[C@H](O[C@@H]2C[C@@H]3[C@@]([C@@H]4[C@H]([C@@]5([C@@]([C@@H](C4)O)(C)[C@H](CC5)C4=CC(=O)OC4)O)CC3)(CC2)C)O[C@@H]1C)O)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.60
LogD (pH = 5.5)
0.60
Log P
0.60
Rotatable Bonds
10
H Donor
9
H Acceptors
18
Lipinski's Rule of Five
false
Acid pKa
12.18
Polar Surface Area
282.21
Polarizability
100.61
Molar Refractivity
225.65
LOG S
-1.35
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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