Structure Database (LMSD)
Common Name
Withanolide skeleton
Systematic Name
Synonyms
LM ID
LMST01160000
Status
Active
3D model of Withanolide 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
References
Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
String Representations
InChiKey (Click to copy)
JAVFSUSPBIUPLW-JWVOHBIJSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17-16-25(30-26(29)18(17)2)19(3)22-11-12-23-21-10-9-20-8-6-7-14-27(20,4)24(21)13-15-28(22,23)5/h17-25H,6-16H2,1-5H3/t17?,18?,19-,20?,21-,22+,23-,24-,25?,27-,28+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C3CC(C)C(C)C(=O)O3)CC[C@@]21[H])[H]
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
446.10
Topological Polar Surface Area
28.37
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
7.55
Molar Refractivity
122.34
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Created at
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Updated at
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