Structure Database (LMSD)
Common Name
20alpha-DHOPA
Systematic Name
11β,20R-dihydroxy-3-oxopregn-4-en-21-oic acid
Synonyms
LM ID
LMST02030224
Formula
Exact Mass
Calculate m/z
362.209325
Sum Composition
Status
Active
3D model of 20alpha-DHOPA
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)
NCZRCNAAHNGILW-PUNHBPBZSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-18,23-24H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,18+,20-,21-/m0/s1
SMILES (Click to copy)
O=C1C=C2CC[C@]3([H])[C@@]([H])([C@@]2(C)CC1)[C@@H](O)C[C@]1(C)[C@@H]([C@H](C(O)=O)O)CC[C@]13[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
358.45
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.12
Molar Refractivity
96.26
Admin
Created at
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Updated at
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