Structure Database (LMSD)
Systematic Name
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10)E,2Z-dien-4-oic acid
Synonyms
- (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
LM ID
LMST02020118
Formula
Exact Mass
Calculate m/z
348.15729
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HRJXKKSJPNWKCP-UNXDAHLPSA-N
InChi (Click to copy)
InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1
SMILES (Click to copy)
C(C(/C(/C)=C/C=C(\O)/C(=O)O)=O)C[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
2
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
349.44
Topological Polar Surface Area
108.74
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
2.77
Molar Refractivity
89.91
Admin
Created at
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Updated at
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