Structure Database (LMSD)

Common Name
Cortisol 21-acetate
Systematic Name
11β,17,21-trihydroxypregn-4-ene-3,20-dione, 21-acetate
Synonyms
LM ID
LMST02030093
Formula
C23H32O6
Exact Mass
Calculate m/z
404.21989
Sum Composition
ST 23:4;O6
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
ALEXXDVDDISNDU-JZYPGELDSA-N
InChi (Click to copy)
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
SMILES (Click to copy)
[C@]12(C)C[C@@H]([C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)C)O

Other Databases

KEGG ID
C02821
CHEBI ID
17609
PubChem CID
5744
Cayman ID
29390

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 399.20
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.21
Molar Refractivity 106.20

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Created at
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Updated at
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