Structure Database (LMSD)

Common Name
canrenoic acid
Systematic Name
17β-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid
Synonyms
  • 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
LM ID
LMST02030154
Formula
Exact Mass
Calculate m/z
358.21441
Sum Composition
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
PBKZPPIHUVSDNM-WNHSNXHDSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
SMILES (Click to copy)
C1(C=C2[C@@](C)([C@]3([H])[C@]([H])([C@@]4([H])[C@@](C)([C@@](CCC(O)=O)(O)CC4)CC3)C=C2)CC1)=O

References

Other Databases

Wikipedia
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 364.32
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.18
Molar Refractivity 98.95

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Created at
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Updated at
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