Structure Database (LMSD)

Common Name
(24R)-24-fluoro-1alpha,25-dihydroxyvitamin D2 / (24R)-24-fluoro-1alpha,25-dihydroxyergocalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R,24R)-24-fluoro-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms
LM ID
LMST03010011
Status
Active
Exact Mass
Calculate m/z
446.319623
Formula


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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)
NYQPKLHIAIIMRX-ABEKVIRTSA-N
InChi (Click to copy)
InChI=1S/C28H43FO3/c1-18(13-15-28(6,29)26(3,4)32)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(30)17-25(31)19(21)2/h9-10,13,15,18,22-25,30-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/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)(F)C(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 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 477.76
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.96
Molar Refractivity 130.89

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Created at
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Updated at
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