Molecule

ID:130936

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₄K₂O₁₆S₂
Molecular Mass
802.98736
Exact Mass
802.13449069
Charge
0
InChI
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28?,29-,30-;;/m1../s1
InChIKey
IUCNQFHEWLYECJ-TUJNHLRFSA-L
Canonic Smiles
OC[C@H]1OC(O[C@@H]2C[C@@H](C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C.[K+].[K+]
Isomeric Smiles
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]1C[C@H]([C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@]2(C1)C)C(=C)[C@@H]4O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
Calculated Properties
JChem
Acid pKa
-2.2891104
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
-4.325271
LogD (pH = 7.4)
-5.9470906
Log P
-1.6925069
Molar Refractivity
158.9751
Polarizability
66.91356
Polar Surface Area
255.38
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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