Structure Database (LMSD)

Common Name
1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3
Systematic Name
(5E,7E)-(1R,3R)-2-(3'-(methoxymethoxy)-propylidene)-19-nor-9,10-seco-5,7-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020685
Formula
C31H52O5
Exact Mass
Calculate m/z
504.381475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
IWGVBEGLKWWMLK-VKCIEZSMSA-N
InChi (Click to copy)
InChI=1S/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13+,25-11+/t22-,26-,27+,28-,29-,31-/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/CCOCOC)/[C@@H]1O

Other Databases

CHEBI ID
187966
PubChem CID
9849017

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 543.81
Topological Polar Surface Area 79.15
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 7.23
Molar Refractivity 147.45

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Created at
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Updated at
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