[(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

HCID 178963243

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Basic information

Standard SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@]12C
InChIKey: UFRCPJTWTQCCQS-PTBUIYHYSA-N
Molecular formula: C28H36O7
Average molar mass: 484.6 g/mol
Monoisotopic mass: 484.24610349

Overview

[(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate has been reported in Azadirachta indica with data available.

Names & identifiers

Preferred name: [(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
IUPAC: [(5S,6R,7S,8R,9S,10R,13S,17R)-6-hydroxy-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 35
Formal charge: 0
Complexity: 1,100

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Compound notes

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