Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-21-norvitamin D3 / 1alpha,25-dihydroxy-21-norcholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-21-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020048
Status
Active
Exact Mass
Calculate m/z
402.313395
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
AUXHOSNBFNGFED-BQXVGYHGSA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](CCCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 439.73
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.32
Molar Refractivity 121.03

Admin

Created at
-
Updated at
-