Structure Database (LMSD)
Common Name
19'-Hexanoyloxyisomytiloxanthin
Systematic Name
Synonyms
3D model of 19'-Hexanoyloxyisomytiloxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
LIBOJHYHDLWKKI-XFTVYCRLSA-N
InChi (Click to copy)
InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1
SMILES (Click to copy)
C(/C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/COC(CCCCC)=O)\C#CC1=C(C)C[C@@H](O)CC1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
2
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
798.06
Topological Polar Surface Area
100.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
10.62
Molar Refractivity
214.65
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Created at
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Updated at
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