Structure Database (LMSD)
Systematic Name
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
Synonyms
LM ID
LMST02020063
Formula
Exact Mass
Calculate m/z
348.15729
Sum Composition
Status
Curated
3D model of
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)
HRJXKKSJPNWKCP-OKISYMSLSA-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@]12(CCC([C@@]1(C)CCC([C@@]2([H])CCC(=O)/C(/C)=C\C=C(\C(=O)O)/O)=O)=O)[H]
Other Databases
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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