Structure Database (LMSD)
Common Name
(22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b,24c-trihomo-20-epivitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20R,22S)-26,27-dimethyl-24a,24b,24c-trihomo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol
Synonyms
- (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b,24c-trihomo-20-epicholecalciferol
3D model of (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-24a,24b,24c-trihomo-20-epivitamin 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 Highly Active 22-Oxy Analogs of 20-Epi Calcitriol with very low Binding Affinity to the Vitaamin D Receptor
String Representations
InChiKey (Click to copy)
XGHJDXIBHSICDD-QKPUINNASA-N
InChi (Click to copy)
InChI=1S/C32H50O4/c1-6-32(36,7-2)19-10-8-9-13-29(34)23(4)27-16-17-28-24(12-11-18-31(27,28)5)14-15-25-20-26(33)21-30(35)22(25)3/h14-15,23,26-30,33-36H,3,6-8,10-12,16-21H2,1-2,4-5H3/b24-14+,25-15-/t23-,26-,27-,28+,29-,30+,31-/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@H](O)C#CCCCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
3
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
547.04
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
6.99
Molar Refractivity
149.10
Admin
Created at
-
Updated at
14th Apr 2022