Tellimagrandin I
Basic information
- CAS
79786-08-6- Standard SMILES
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1O- InChIKey
XUZYVFYOPRXTRB-GBJTXXJHSA-N- Molecular formula
- C34H26O22
- Average molar mass
- 786.6 g/mol
- Monoisotopic mass
- 786.09157245
Overview
Tellimagrandin I has been reported in Euphorbia prostrata, Oenothera glazioviana, and other organisms with data available.
Names & identifiers
- Preferred name
- Tellimagrandin I
- IUPAC
- [(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
- English name
- tellimagrandin I
- Molecular formula
- C34H26O22
- Molecular weight
- 786.56
Names & synonyms
Tellimagradin I79786-08-6DTXSID00229916((1S,2R)-1-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl) 3,4,5-trihydroxybenzoate[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoateRefChem:187754DTXCID50152407((10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoateTellimagrandin I(1s,2r)-1-[(7r,8r)-1,2,3,8,13,14,15-heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7h-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-3-oxopropane-1,2-diyl bis(3,4,5-trihydroxybenzoate)SCHEMBL30267517D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 385 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 9
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,410
Physicochemical properties
- Boiling point
- 1395.3 · 1395.3±65.0 °C(Predicted)
- Density
- 1.862 · 1.862±0.06 g/cm3(Predicted)
- pka
- 7 · 7+-.0.60(Predicted)
- LogP
- 1.067 · 1.067 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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