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
3D model of canrenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Other Databases
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
Admin
Created at
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Updated at
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