Structure database (LMSD)

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LM IDLMST03020042
Common Name1β,25-dihydroxy-3-deoxy-3-thiavitamin D3 / 1β,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-
Exact Mass
418.2906 (neutral)    Calculate m/z:
FormulaC26H42O2S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0044
PubChem CID9547301
InChIKeyPPIYXHMVYOAFHJ-AIJYFSLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.45Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.44Molar
Refractivity
128.13