Structure Database (LMSD)

Common Name
Solasodine
Systematic Name
(22R,25R)-spirosol-5-en-3β-ol
Synonyms
LM ID
LMST01150004
Status
Active
Exact Mass
Calculate m/z
413.329379
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KWVISVAMQJWJSZ-DXZIWIJNSA-N
InChi (Click to copy)
InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,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(C)CN6)O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

Wikipedia
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 427.44
Topological Polar Surface Area 43.56
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.43
Molar Refractivity 121.78

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Created at
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Updated at
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