Structure Database (LMSD)

OH OH HO H
Common Name
C-9,11,21-Trisnor-17-methyl-1alpha,25-dihydroxyvitamin D3
Systematic Name
(7E)-(1R,3R)-9,11,21-trinor-9,10-seco-5,7-cholestadien-1,3,25-triol
Synonyms
LM ID
LMST03020615
Formula
C24H42O3
Exact Mass
Calculate m/z
378.313395
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)
FJRQLENTBQARPH-QRDPLHEUSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
SMILES (Click to copy)
C(=C/C=C1\C[C@@H](O)C[C@H](O)C\1)\[C@]1([H])CC[C@](C)(CCCCC(O)(C)C)[C@@]1(C)C

References

Other Databases

CHEBI ID
187959
PubChem CID
24779625

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 420.13
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.01
Molar Refractivity 114.00

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Created at
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Updated at
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