Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-19-norprevitamin D3
Systematic Name
(6Z)-(1S,3R)-19-nor-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-19-norprecholecalciferol
LM ID
LMST03020047
Formula
C26H42O3
Exact Mass
Calculate m/z
402.313395
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis of 1α,25-dihydroxy-19-norprevitamin D3,
Tetrahedron Letts, 1992

String Representations

InChiKey (Click to copy)
PSOPCTKNOIODDD-GTBJOIOPSA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h8-10,15,18,21-24,27-29H,5-7,11-14,16-17H2,1-4H3/b10-9-/t18-,21-,22-,23-,24+,26-/m1/s1
SMILES (Click to copy)
C(/C1C[C@@H](O)C[C@H](O)C=1)=C/C1[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC=1

Other Databases

LIPIDBANK ID
VVD0049
PubChem CID
9547306

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 439.73
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.17
Molar Refractivity 120.96

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Created at
-
Updated at
17th Jan 2024