Structure Database (LMSD)
Common Name
prednisolone-16alpha-carboxylic acid
Systematic Name
11β,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16α-carboxylic acid
Synonyms
LM ID
LMST02030226
Formula
Exact Mass
Calculate m/z
404.183505
Sum Composition
Status
Active
3D model of prednisolone-16alpha-carboxylic acid
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)
KDXQRWCHLWOYTA-YENSXTRCSA-N
InChi (Click to copy)
InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1
SMILES (Click to copy)
[C@]12([C@]3([H])[C@]([H])([C@@]4([H])[C@](C)(C[C@@H]3O)[C@](C(=O)CO)(O)[C@H](C(O)=O)C4)CCC1=CC(=O)C=C2)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
388.05
Topological Polar Surface Area
132.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
1.73
Molar Refractivity
103.07
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Created at
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Updated at
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