Structure Database (LMSD)
Common Name
tomatidine
Systematic Name
(22S,25S)-spirosolan-3β-ol
Synonyms
3D model of tomatidine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XYNPYHXGMWJBLV-NYAPYGRYSA-N
InChi (Click to copy)
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@]6(CCC(CN6)C)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
430.08
Topological Polar Surface Area
43.56
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
6.51
Molar Refractivity
121.80
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Created at
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Updated at
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