Structure Database (LMSD)

Common Name
1alpha-Hydroxy-2-methylene-19-nor-(20S)-bishomopregnacalciferol
Systematic Name
(7E)-(1R,3R,20S)-2-methylene-19,nor-20-dihomo-9,10-seco-5,7-pregnadien-1,3-diol
Synonyms
LM ID
LMST03020650
Formula
C23H36O2
Exact Mass
Calculate m/z
344.27153
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)
QSLUXQQUPXBIHH-YHSKWIAJSA-N
InChi (Click to copy)
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
SMILES (Click to copy)
C(/C=C1\C[C@@H](O)C(=C)[C@H](O)C\1)=C1/CCC[C@]2(C)[C@@]([H])([C@@]([H])(C)CC)CC[C@@]/12[H]

Other Databases

PubChem CID
5289547
PDB ID
VD1

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 379.04
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.75
Molar Refractivity 105.20

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Created at
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Updated at
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