Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a-homovitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a-homocholecalciferol
3D model of 1alpha,25-dihydroxy-26,27-dimethyl-22,22,23,23-tetradehydro-24a-homovitamin D3
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Chemistry and Biology of 22,23-yne Analogs of Calcitriol,
Vitamin D, 1994
Vitamin D, 1994
String Representations
InChiKey (Click to copy)
NZVVDVWTKZQJLY-UTYBNXLZSA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-7,9-10,12,15-20H2,1-3,5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C#CCCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
503.65
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.96
Molar Refractivity
137.97
Admin
Created at
-
Updated at
31st May 2022