(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,5S)-5-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-6-en-2-yl]oxyoxane-3,4,5-triol

HCID 178961843

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Basic information

Standard SMILES: C=C(C)[C@@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: OJHJWHWLBAPWLV-LPWNYWENSA-N
Molecular formula: C36H62O10
Average molar mass: 654.9 g/mol
Monoisotopic mass: 654.43429818

Overview

(2S,3R,4S,5S,6R)-2-{[(2S,5S)-2-[(1S,3aR,3bR,5aR,7R,8R,9aR,9bR,11R,11aR)-7,8,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]-5-hydroxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol has been reported in Gynostemma pentaphyllum with data available.

Names & identifiers

Preferred name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,5S)-5-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-6-en-2-yl]oxyoxane-3,4,5-triol
IUPAC: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,5S)-5-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-6-en-2-yl]oxyoxane-3,4,5-triol

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 180 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 46
Formal charge: 0
Complexity: 1,130

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Compound notes

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