Structure Database (LMSD)

Common Name
18-oxo-tetrahydrocortisol
Systematic Name
5β-Pregnane-3α,11β,17α,21-tetrol-20-one-18-al
Synonyms
  • 3alpha,11beta,17alpha,21-tetrahydroxy-20-oxo-5beta-pregnan-18-al
LM ID
LMST02030298
Formula
C21H32O6
Exact Mass
Calculate m/z
380.21989
Sum Composition
ST 21:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
ONUUOQCMEFWOSB-ASTGPZOCSA-N
InChi (Click to copy)
InChI=1S/C21H32O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h11-16,18,22,24-25,27H,2-10H2,1H3/t12-,13-,14+,15+,16+,18-,19+,20-,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C=O)[C@@](O)(C(CO)=O)CC[C@@]21[H]

Other Databases

PubChem CID
171118803

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 369.88
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 1.98
Molar Refractivity 98.58

Admin

Created at
25th Aug 2022
Updated at
25th Aug 2022