(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one

HCID 178961822

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Basic information

Standard SMILES: C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC(=O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: MYKSQUJGCGSQGE-OFLILFQYSA-N
Molecular formula: C36H60O10
Average molar mass: 652.9 g/mol
Monoisotopic mass: 652.41864812

Overview

(24S)-3beta-(beta-D-Glucopyranosyloxy)-16beta,24,25-trihydroxy-9beta,19-cyclo-5alpha-lanostan-6-one has been reported in Astragalus mongholicus and Astragalus membranaceus with data available.

Names & identifiers

Preferred name: (1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one
IUPAC: (1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one

Database identifiers

Nikkaji: J806.189K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 177 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 46
Formal charge: 0
Complexity: 1,190

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Compound notes

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