Structure Database (LMSD)
Common Name
Sulfated Dihydromenaquinone-9
Systematic Name
(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaenyl hydrogen sulfate
Synonyms
- MK-S881
3D model of Sulfated Dihydromenaquinone-9
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YLFBUPJPGZEDIM-HSHHTCJHSA-N
InChi (Click to copy)
InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+
SMILES (Click to copy)
C1(C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COS(O)(=O)=O)C(=O)C2=C(C=CC=C2)C(=O)C=1C
References
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
2
Aromatic Rings
1
Rotatable Bonds
30
Van der Waals Molecular Volume
976.03
Topological Polar Surface Area
97.74
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
17.97
Molar Refractivity
268.03
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