Structure Database (LMSD)

HO OH H H OH H
Common Name
1alpha,25-Dihydroxy-2E-ethylidene-19-norvitamin D3
Systematic Name
(2E,5E,7E)-(1R,3R)-2-ethylidene-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol
Synonyms
LM ID
LMST03020628
Formula
C28H46O3
Exact Mass
Calculate m/z
430.344695
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)
SUUQQKHQTOSJCI-RPVLRPLJSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12+,22-6+/t19-,23-,24+,25-,26-,28-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\23[H])/C[C@@H](O)/C(=C/C)/[C@@H]1O

References

Other Databases

CHEBI ID
185599
PubChem CID
10113545

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 474.33
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.95
Molar Refractivity 130.19

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Created at
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Updated at
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