Structure Database (LMSD)

OH HO H H H O Si
Common Name
1alpha,25-Dihydroxyvitamin D3 25-trimethylsilyl ether
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-1,3-ol 25-trimethyl-silyl ether
Synonyms
LM ID
LMST03020651
Formula
C30H52O3Si
Exact Mass
Calculate m/z
488.368573
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
UFWCSLYGOILTDD-JJADZVGUSA-N
InChi (Click to copy)
InChI=1S/C30H52O3Si/c1-21(11-9-17-29(3,4)33-34(6,7)8)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-32H,2,9-12,15-20H2,1,3-8H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(O[Si](C)(C)C)(C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

References

Other Databases

CHEBI ID
186501
PubChem CID
24779640

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 544.44
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.42
Molar Refractivity 147.79

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Created at
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Updated at
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