Structure Database (LMSD)
Common Name
17,20-dihydroxypregn-4-en-3-one
Systematic Name
17,20-dihydroxypregn-4-en-3-one
Synonyms
LM ID
LMST02030151
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Active
3D model of 17,20-dihydroxypregn-4-en-3-one
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)
MASCESDECGBIBB-JAKCRWNRSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)O)O)[C@]13[H])CCC(=O)C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.20
Molar Refractivity
94.36
Admin
Created at
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Updated at
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