Structure Database (LMSD)

Common Name
21-hydroxyallopregnanolone
Systematic Name
3α,21-dihydroxy-5α-pregnane-20-one
Synonyms
LM ID
LMST02030132
Status
Active
Exact Mass
Calculate m/z
334.250795
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CYKYBWRSLLXBOW-GDYGHMJCSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H]

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 94.32

Admin

Created at
-
Updated at
4th Mar 2021