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
Main
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
References
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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