Structure Database (LMSD)
Common Name
26,27-diethyl-1alpha,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
- 26,27-diethyl-1alpha,25-dihydroxycholecalciferol
3D model of 26,27-diethyl-1alpha,25-dihydroxyvitamin 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)
RKYCSEUXODRKTL-CYUGBHQCSA-N
InChi (Click to copy)
InChI=1S/C31H52O3/c1-6-16-31(34,17-7-2)19-8-10-22(3)27-14-15-28-24(11-9-18-30(27,28)5)12-13-25-20-26(32)21-29(33)23(25)4/h12-13,22,26-29,32-34H,4,6-11,14-21H2,1-3,5H3/b24-12+,25-13-/t22-,26-,27-,28+,29+,30-/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)(CCC)CCC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
26,27-Diethyl-1 alpha,25-dihydroxyvitamin D3 and 24,24-difluoro-24-homo-1 alpha,25-dihydroxyvitamin D3: highly potent inducer for differentiation of human leukemia cells HL-60.,
Chem Pharm Bull (Tokyo), 1987
Chem Pharm Bull (Tokyo), 1987
Pubmed ID:
3435961
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
3
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
526.23
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
8.12
Molar Refractivity
144.04
Admin
Created at
-
Updated at
26th Mar 2024