Molecule

ID:963

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₄O₁₂
Molecular Mass
584.65246
Exact Mass
584.28327685
Charge
0
InChI
InChI=1S/C29H44O12/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/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
LPMXVESGRSUGHW-HBYQJFLCSA-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]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)C[C@H]4O)CO)[C@H](O)C[C@@]1([C@H](CC2)C1=CC(=O)OC1)C
Calculated Properties
JChem
Acid pKa
7.181447
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-2.7907462
LogD (pH = 7.4)
-3.204898
Log P
-2.781806
Molar Refractivity
140.8338
Polarizability
56.89489
Polar Surface Area
206.6
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.03
LOG S
-2.1
Solubility (Water)
4.61e+00 g/l
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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