Bipinnatifidusoside F1

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Basic information

CAS: 125409-60-1
Standard SMILES: C=C(C)C(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)C3CCC4C(C)(C)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3C[C@H](O)[C@@H]12
InChIKey: UYZKHXYACWTLFG-VPURUKEUSA-N
Molecular formula: C47H80O19
Average molar mass: 949.1 g/mol
Monoisotopic mass: 948.52938032

Overview

from leaves of Panax japonicus; structure given in first source

Names & identifiers

Preferred name: Bipinnatifidusoside F1
IUPAC: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13S,14R,17S)-12-hydroxy-17-[(2S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
English name: bipinnatifidusoside F1
Molecular formula: C47H80O19
Molecular weight: 949.1267

Names & synonyms

Bipinnatifidusoside F1125409-60-1Dammar-25(26)-ene-3,12,20,24-tetraol-(20-O-glucopyranosyl)-3-O-glucopyranosyl(1-2)-glucopyranosidebeta-D-Glucopyranoside, (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12,24-dihydroxydammar-25-en-3-yl 2-O-beta-D-glucopyranosyl-RefChem:119914

Database identifiers

CAS: 125409-60-1
PubChem CID: 130441

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 318 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 19
Rotatable bonds: 14
Heavy atoms: 66
Formal charge: 0
Complexity: 1,660

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Compound notes

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