Structure Database (LMSD)

Common Name
1alpha-butyl-1beta,25-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1R,3R)-1-butyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1alpha-butyl-1beta,25-dihydroxycholecalciferol
LM ID
LMST03020497
Formula
C31H52O3
Exact Mass
Calculate m/z
472.391645
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)
Syntheses of 1-Alkyl-1,25-dihydroxyvitamin D3,
J Org Chem, 1995

String Representations

InChiKey (Click to copy)
WWSMOPFEIPRNEI-UODWBYCLSA-N
InChi (Click to copy)
InChI=1S/C31H52O3/c1-7-8-19-31(34)21-26(32)20-25(23(31)3)14-13-24-12-10-18-30(6)27(15-16-28(24)30)22(2)11-9-17-29(4,5)33/h13-14,22,26-28,32-34H,3,7-12,15-21H2,1-2,4-6H3/b24-13+,25-14-/t22-,26-,27-,28+,30-,31-/m1/s1
SMILES (Click to copy)
[C@@]1(CCCC)(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0587
PubChem CID
9547601

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
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

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Created at
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Updated at
30th Mar 2022