Structure Database (LMSD)
Common Name
Pregnane skeleton
Systematic Name
Synonyms
LM ID
LMST02030000
Status
Curated
3D model of Pregnane skeleton
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)
JWMFYGXQPXQEEM-WZBAXQLOSA-N
InChi (Click to copy)
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CC)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
322.42
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
6.45
Molar Refractivity
90.13
Admin
Created at
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Updated at
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