Structure Database (LMSD)
Common Name
toxisterol3 D1
Systematic Name
(5Z)-(3S)-9,10-seco-5,8,10(19)-cholestatrien-3-ol
Synonyms
3D model of toxisterol3 D1
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
String Representations
InChiKey (Click to copy)
QOXIONSEXNCZNL-PEPLLQMCSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,13,19,21,24-26,28H,3,6-9,11-12,14-18H2,1-2,4-5H3/b23-13-/t21-,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\CC2[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC=2)[C@]([H])(C)CCCC(C)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
439.45
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
7.91
Molar Refractivity
121.70
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Created at
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Updated at
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