Stenophynin B

HCID 178975715

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Basic information

Standard SMILES: O=C(OC[C@H]1O[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)C[C@@H]3O)[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: XFGRGGKIHLJZLI-GKFAIFHPSA-N
Molecular formula: C42H34O23
Average molar mass: 906.7 g/mol
Monoisotopic mass: 906.14908735

Overview

Stenophynin B has been reported in Quercus salicina with data available.

Names & identifiers

Preferred name: Stenophynin B
IUPAC: [(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

Names & synonyms

Stenophynin B((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.0,.0,)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoic acid((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoate[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acid[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoateRefChem:185550105330-41-4

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 401 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 23
Rotatable bonds: 6
Heavy atoms: 65
Formal charge: 0
Complexity: 1,690

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