Structure Database (LMSD)
Common Name
toxisterol3 E1
Systematic Name
(3S,6R,9R)-9(10-6)abeo-5(10),7-cholestadien-3-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of toxisterol3 E1
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)
XXELXWZVVFMNHA-CDEMVWFCSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-17(2)7-6-8-19(4)25-11-12-26-24-16-23(21(24)13-14-27(25,26)5)22-15-20(28)10-9-18(22)3/h16-17,19-21,23,25-26,28H,6-15H2,1-5H3/t19-,20+,21-,23-,25-,26+,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)CC([C@]2([H])C=C3[C@]4([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]4(C)CC[C@@]32[H])=C(C)CC1
References
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
429.73
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
7.60
Molar Refractivity
119.54
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Created at
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Updated at
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