Structure Database (LMSD)

Common Name
1alpha-hydroxy-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-23,24,25,26,27-pentanorcholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms
LM ID
LMST03020009
Status
Active
Exact Mass
Calculate m/z
330.25588
Formula


Download as...
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)
FTIWWARZYHBTPV-DQXASFFISA-N
InChi (Click to copy)
InChI=1S/C22H34O2/c1-14(2)19-9-10-20-16(6-5-11-22(19,20)4)7-8-17-12-18(23)13-21(24)15(17)3/h7-8,14,18-21,23-24H,3,5-6,9-13H2,1-2,4H3/b16-7+,17-8-/t18-,19-,20+,21+,22-/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)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 361.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.36
Molar Refractivity 100.59

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Created at
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Updated at
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