Structure Database (LMSD)

Common Name
Allylestrenol
Systematic Name
19-norpregn-4-ene-20-yn-17β-ol
Synonyms
LM ID
LMST02030125
Status
Active
Exact Mass
Calculate m/z
300.245315
Formula
C21H32O
Abbrev
ST 21:2;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
ATXHVCQZZJYMCF-XUDSTZEESA-N
InChi (Click to copy)
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1CC=C2CC[C@@]3([H])[C@]4([H])CC[C@](CC=C)(O)[C@@]4(C)CC[C@]3([H])[C@]2(C1)[H]

References

Other Databases

Wikipedia
Allylestrenol
KEGG ID
C12811
HMDB ID
HMDB0015500
CHEBI ID
31189
PubChem CID
235905

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 325.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.54
Molar Refractivity 91.98

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Created at
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Updated at
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