Molecule

ID:132177

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₆O₁₂
Molecular Mass
586.66834
Exact Mass
586.29892691
Charge
0
InChI
InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
ZTFGOPUOTATSAL-CFVDWFIMSA-N
Canonic Smiles
OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1COC(=O)C1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1C[C@H]([C@@]2([C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@@H]([C@]1(C[C@H]3O)C)C1CC(=O)OC1)O)CO)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.05
LogD (pH = 5.5)
-3.05
Log P
-3.05
Rotatable Bonds
4
H Donor
8
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
12.21
Polar Surface Area
206.60
Polarizability
61.07
Molar Refractivity
140.08
LOG S
-0.47
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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