Structure Database (LMSD)
Systematic Name
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Synonyms
LM ID
LMST02020062
Formula
Exact Mass
Calculate m/z
316.16746
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YUHVBHDSVLKFNI-NJSLBKSFSA-N
InChi (Click to copy)
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(C)C=CC(O)=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
311.24
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.30
Molar Refractivity
86.40
Admin
Created at
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Updated at
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