Structure Database (LMSD)
Common Name
1alpha,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3
Systematic Name
(5Z,7E,16Z)-(1R,3R)-19-nor-24-oxo-9,10-seco-5,7,16-cholestatrien-1,3,25-triol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 1alpha,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3
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)
KEHHENHIHMFJAY-AVVHVZKBSA-N
InChi (Click to copy)
InChI=1S/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3/b19-9+/t17-,20-,21-,23+,26-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C([C@]([H])(C)CCC(=O)C(O)(C)C)=CC[C@@]2([H])/C(=C/C=C2\C[C@@H](O)C[C@H](O)C\2)/C1
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
445.88
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.50
Molar Refractivity
121.42
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Created at
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Updated at
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