Structure Database (LMSD)

Common Name
20(17->12beta)-abeo-1alpha,25-dihydroxy-24-dihomo-21-norvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,12R)-21-nor-24a,24b-dihomo-9,10-seco-20(17->12β)-abeo-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020636
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
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)
Novel 1alpha,25-dihydroxyvitamin D3 analogues with the side chain at C12.,
J Med Chem, 2006
Pubmed ID: 16509569

String Representations

InChiKey (Click to copy)
QYYKGLLHBFTBFY-DDWZFWDPSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3/b21-12+,22-13-/t23-,24-,25+,26+,28+/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CC[C@@H](CCCCCCC(O)(C)C)[C@]3(C)CCC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
190314
PubChem CID
11597177

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.10
Molar Refractivity 130.26

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Updated at
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