Structure Database (LMSD)
Common Name
11-(4-acetoxymethylphenyl)-1alpha,25-dihydroxy-9,11-didehydrovitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-11-(4-acetoxymethylphenyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol
Synonyms
- 11-(4-acetoxymethylphenyl)-1alpha,25-dihydroxy-9,11-didehydrocholecalciferol
3D model of 11-(4-acetoxymethylphenyl)-1alpha,25-dihydroxy-9,11-didehydrovitamin 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)
Imported from LipidBank, likely synthetic
String Representations
InChiKey (Click to copy)
SNTZJXQDBRAJSJ-QKZVOMOWSA-N
InChi (Click to copy)
InChI=1S/C36H50O5/c1-23(8-7-17-35(4,5)40)32-15-16-33-29(14-13-28-19-31(38)20-34(39)24(28)2)18-30(21-36(32,33)6)27-11-9-26(10-12-27)22-41-25(3)37/h9-14,18,23,31-34,38-40H,2,7-8,15-17,19-22H2,1,3-6H3/b28-13-,29-14+/t23-,31-,32-,33+,34+,36-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CC(C3C=CC(COC(=O)C)=CC=3)=C\2)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
1
Rotatable Bonds
10
Van der Waals Molecular Volume
593.85
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
7.93
Molar Refractivity
166.23
Admin
Created at
-
Updated at
7th Apr 2022