Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-2alpha-hydroxymethyl-19-norvitamin D3
Systematic Name
(7E)-(1R,2S,3R)-2-hydroxymethyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-2alpha-hydroxymethyl-19-norcholecalciferolcholecalciferol
3D model of 1alpha,25-dihydroxy-2alpha-hydroxymethyl-19-norvitamin 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)
HLHLJFDURNATDT-PIJZWGKOSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-18(7-5-13-26(2,3)31)22-11-12-23-20(8-6-14-27(22,23)4)10-9-19-15-24(29)21(17-28)25(30)16-19/h9-10,18,21-25,28-31H,5-8,11-17H2,1-4H3/b19-9-,20-10+/t18-,21+,22-,23+,24-,25-,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@@H]1CO
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
New 1alpha,25-dihydroxy-19-norvitamin D3 compounds of high biological activity: synthesis and biological evaluation of 2-hydroxymethyl, 2-methyl, and 2-methylene analogues.,
J Med Chem, 1998
J Med Chem, 1998
Pubmed ID:
9804706
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
468.46
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.90
Molar Refractivity
127.50
Admin
Created at
-
Updated at
23rd Jan 2024