Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-24-methylvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms
  • 1alpha,25-dihydroxy-24-methylergocalciferol
LM ID
LMST03010059
Formula
C29H46O3
Exact Mass
Calculate m/z
442.344695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis and biological activity of 1 alpha-hydroxy-24,24-dimethyl-22E-dehydrovitamin D3 and 1 alpha, 25-dihydroxy-24,24-dimethyl-22E-dehydrovitamin D3.,
Chem Pharm Bull (Tokyo), 1985
Pubmed ID: 3006936

String Representations

InChiKey (Click to copy)
GCSPQHJHCMOZGJ-BVEREUMVSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-19(14-16-27(3,4)28(5,6)32)24-12-13-25-21(9-8-15-29(24,25)7)10-11-22-17-23(30)18-26(31)20(22)2/h10-11,14,16,19,23-26,30-32H,2,8-9,12-13,15,17-18H2,1,3-7H3/b16-14+,21-10+,22-11-/t19-,23-,24-,25+,26+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C(C)(C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0494
PubChem CID
9547259

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 488.99
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.98
Molar Refractivity 134.64

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Created at
-
Updated at
17th May 2022