Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a,24b-dihomo-19-norvitamin D3
Systematic Name
(7E,22E)-(1R,3R)-26,27-dimethyl-24a,24b-dihomo-19-nor-9,10-seco-5,7,22-cholestatriene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a,24b-dihomo-19-norcholecalciferol
3D model of 1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydro-24a,24b-dihomo-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)
IPTABQDJSQTJSA-JBGJTWAGSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-5-30(33,6-2)18-9-7-8-11-22(3)27-15-16-28-24(12-10-17-29(27,28)4)14-13-23-19-25(31)21-26(32)20-23/h8,11,13-14,22,25-28,31-33H,5-7,9-10,12,15-21H2,1-4H3/b11-8+,24-14+/t22-,25-,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/CCCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
1a-Hydroxy-19-nor-vitamin D C-22 Aldehyde. A Valuable Intermediate in the Synthesis of Side Chain Modified 1a,25-Dihydroxy-19-nor-vitamin D3.,
tetrahedron Letts, 1992
tetrahedron Letts, 1992
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
508.93
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.73
Molar Refractivity
139.43
Admin
Created at
-
Updated at
22nd Jan 2024