Structure Database (LMSD)
Systematic Name
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al
Synonyms
LM ID
LMST02030187
Formula
Exact Mass
Calculate m/z
362.209325
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)
IIBOWSHDTFRYKU-AGSIWSQZSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16?,17+,19-,20+,21?/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)CC1(C=O)C(C(=O)CO)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
358.45
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
2.50
Molar Refractivity
95.10
Admin
Created at
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Updated at
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