Structure database (LMSD)

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LM IDLMST01150003
Common Nametomatidine
Systematic Name(22S,25S)-spirosolan-3β-ol
Synonyms-
Exact Mass
415.3450 (neutral)    Calculate m/z:
FormulaC27H45NO2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSolanidines and alkaloid derivatives [ST0115]
PubChem CID6713949
InChIKeyXYNPYHXGMWJBLV-NYAPYGRYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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-,1
9-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILESC1[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
430.08Topological Polar
Surface Area
43.56Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.51Molar
Refractivity
121.80