Structure Database (LMSD)
Common Name
Etiocholanolone sulfate
Systematic Name
[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid
Synonyms
LM ID
LMST05020044
Status
Active
Exact Mass
Calculate m/z
370.181397
Formula
Abbrev
Main
Classification
String Representations
InChiKey (Click to copy)
ZMITXKRGXGRMKS-BNSUEQOYSA-N
InChi (Click to copy)
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14+,15+,16+,18+,19+/m1/s1
SMILES (Click to copy)
C[C@@]12[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CC[C@]1([H])C[C@H](OS(O)(=O)=O)CC2
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
347.64
Topological Polar Surface Area
80.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
5.32
Molar Refractivity
93.57
Admin
Created at
-
Updated at
8th Mar 2021