Structure Database (LMSD)

N H O H H H
Common Name
Spirosolane skeleton
Systematic Name
Synonyms
LM ID
LMST01150013
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Solanidines and alkaloid derivatives [ST0115]

String Representations

InChiKey (Click to copy)
KOZCINYDCJVLDW-RIEAZRPGSA-N
InChi (Click to copy)
InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,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@]6(CCC(C)CN6)O[C@H]5C[C@@]4([H])[C@]3([H])CCC2CCC1)C

References

Other Databases

CHEBI ID
36189
PubChem CID
12444378

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 421.29
Topological Polar Surface Area 23.33
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.25
Molar Refractivity 119.90

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Created at
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Updated at
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