Structure Database (LMSD)

Common Name
testolic acid
Systematic Name
13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid
Synonyms
  • Testolate
  • testolic acid
LM ID
LMST02020081
Status
Active
Exact Mass
Calculate m/z
320.19876
Formula
Abbrev


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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

String Representations

InChiKey (Click to copy)
KMUJXIPRPXRPTP-DZBHQSCQSA-N
InChi (Click to copy)
InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
[C@]12([C@@]3(C)CCC(=O)C=C3CC[C@@]1([H])[C@]([H])(CCC(O)=O)[C@](O)(C)CC2)[H]

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 327.42
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.62
Molar Refractivity 87.37

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Created at
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Updated at
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