Structure Database (LMSD)

Common Name
1beta,25-dihydroxy-3-deoxy-3-thiavitamin D3 / 1beta,25-dihydroxy-3-deoxy-3-thiacholecalciferol
Systematic Name
(5Z,7E)-(1S)-9,10-seco-3-thia-5,7,10(19)-cholestatriene-1,25-diol
Synonyms
LM ID
LMST03020042
Status
Active
Exact Mass
Calculate m/z
418.290552
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)
PPIYXHMVYOAFHJ-AIJYFSLJSA-N
InChi (Click to copy)
InChI=1S/C26H42O2S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-29-17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24-,26-/m1/s1
SMILES (Click to copy)
[C@H]1(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)/CSC1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 449.45
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.44
Molar Refractivity 128.13

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Created at
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Updated at
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