Structure Database (LMSD)
Common Name
(22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomovitamin D3
Systematic Name
(5Z,7E,22E,24E,24bE)-(1S,3R)-26,27-dimethyl-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22,24,24b-cholestahexaene-1,3,25-triol
Synonyms
- (22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomocholecalciferol
3D model of (22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomovitamin 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)
IMIQPAWIJCTKKS-REASRWHDSA-N
InChi (Click to copy)
InChI=1S/C32H48O3/c1-6-32(35,7-2)20-11-9-8-10-13-23(3)28-17-18-29-25(14-12-19-31(28,29)5)15-16-26-21-27(33)22-30(34)24(26)4/h8-11,13,15-16,20,23,27-30,33-35H,4,6-7,12,14,17-19,21-22H2,1-3,5H3/b9-8+,13-10+,20-11+,25-15+,26-16-/t23-,27+,28+,29-,30-,31+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])/C=C/C=C/C=C/C(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)
Synthesis and Biological Activity of 1a-Hydroxylated Vitamin D3 Analogues with Hydroxylated Side Chains, Multi-Homologated in The 24- or 24,26,27-Positions,
Vitamin D, 1991
Vitamin D, 1991
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
535.61
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.84
Molar Refractivity
148.38
Admin
Created at
-
Updated at
31st May 2022