Leptine I
Basic information
- CAS
101030-83-5- Standard SMILES
CC(=O)OC1CC(C)CN2C3CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC4(C)C3C(C)C12- InChIKey
XMZHRQCSOUZPRM-UHFFFAOYSA-N- Molecular formula
- C47H75NO16
- Average molar mass
- 910.1 g/mol
- Monoisotopic mass
- 909.5085853
Overview
a glycoalkaloid in the foliage of the wild potato species Solanum chacoense; a potent feeding deterrent to the economically serious insect pest, the Colorado potato beetle (Leptinotarsa decemlineata Say); structure in first source
Names & identifiers
- Preferred name
- Leptine I
- IUPAC
- [7-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate
Names & synonyms
Leptine ILeptine 1RefChem:152832Leptine I, from Solanum chacoense101030-83-5[7-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetateLeptin Iorb1696551SCHEMBL29947507DTXSID50905910AKOS040752483T32645
Show more names
3-{[6-Deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy}solanid-5-en-23-yl acetate
Database identifiers
- CAS
101030-83-5- PubChem CID
- 180940
- DTXSID
DTXSID50905910
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 9
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,720
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Compound notes
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