Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3S)-3-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,25-diol
Synonyms
- 1alpha,25-dihydroxy-3alpha-methyl-3-deoxycholecalciferol
3D model of 1alpha,25-dihydroxy-3alpha-methyl-3-deoxyvitamin 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)
CFTBOPSKSDQDCX-RBYOMADFSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-19-17-23(21(3)26(29)18-19)12-11-22-10-8-16-28(6)24(13-14-25(22)28)20(2)9-7-15-27(4,5)30/h11-12,19-20,24-26,29-30H,3,7-10,13-18H2,1-2,4-6H3/b22-11+,23-12-/t19-,20+,24+,25-,26-,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@H](C)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Studies on vitamin D (calciferol) and its analogues. 13. 3-Deoxy-3alpha-methyl-1alpha-hydroxyvitamin D3, 3-deoxy-3alpha-methyl-1alpha,25-dihydroxyvitamin D3, and 1alpha-hydroxy-3-epivitamin D3. Analogues with conformationally biased a rings.,
J Org Chem, 1978
J Org Chem, 1978
Pubmed ID:
632961
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
465.54
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.55
Molar Refractivity
128.22
Admin
Created at
-
Updated at
18th Jan 2024