Repandusinic acid A
Basic information
- CAS
125516-10-1- Standard SMILES
O=C(O)C=C(C(=O)OC1C2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC1C(O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2)C1c2c(cc(O)c(O)c2O)C(=O)OC1C(=O)O- InChIKey
WUTXIOAKRFKQHK-UHFFFAOYSA-N- Molecular formula
- C41H30O28
- Average molar mass
- 970.7 g/mol
- Monoisotopic mass
- 970.0923603
Overview
Repandusinic acid A has been reported in Acalypha poiretii with data available.
Names & identifiers
- Preferred name
- Repandusinic acid A
- IUPAC
- 4-[1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
- English name
- repandusinic acid A
- Molecular formula
- C41H30O28
- Molecular weight
- 970.66
Names & synonyms
Repandusinic acid A125516-10-14-[1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid4-(1-carboxy-3-((6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl)oxy)-3-oxoprop-1-en-2-yl)-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acidRefChem:178865beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen 2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate) 1-(3,4,5-trihydroxybenzoate), stereoisomerβ-D-Glucopyranose, cyclic 3,6-[(R)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 4-[4-hydrogen (2Z)-2-[(3S,4R)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-2-butenedioate] 1-(3,4,5-trihydroxybenzoate)
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 478 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 28
- Rotatable bonds
- 9
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 2,020
Physicochemical properties
- Boiling point
- 1610.2 · 1610.2±65.0 °C(Predicted)
- Density
- 2.17 · 2.17±0.1 g/cm3(Predicted)
- pka
- 2.28 · 2.28±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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