Alnusiin
Basic information
- CAS
78836-99-4- Standard SMILES
O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c3oc(=O)c4cc(O)c(c(O)c4c23)Oc2c1cc(O)c(O)c2O- InChIKey
OAZHOQDMOPZBMN-RBKPYHMISA-N- Molecular formula
- C41H26O26
- Average molar mass
- 934.6 g/mol
- Monoisotopic mass
- 934.07123093
Overview
Alnusiin is a tannin.
Names & identifiers
- Preferred name
- Alnusiin
- IUPAC
- (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone
- English name
- Alnusiin
- Molecular formula
- C41H26O26
- Molecular weight
- 934.63
Names & synonyms
Alnusiin78836-99-4CHEBI:2606SCHEMBL25937917DTXSID701000072Q4734066(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone(7aR,9aR,21aS,21bR)-1,2,3,9,13,14,15,16,17,18,25,26,30,33-Tetradecahydroxy-7,7a,9,9a,21a,21b-hexahydro-5H,23H,28H-29,31-(ethanediylidene)benzo[h]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-c]pyrano[4,3,2-mn][2,6,10]benzotrioxacyclopentadecine-5,11,20,23,28-pentoneD-Glucose, cyclic 2,3-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate], cyclic 4→1:6→6'-ester with 9-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,8,10-tetrahydroxy-6-oxo-6H-dibenzo[b,d]pyran-1-carboxylic acid (9CI)
Database identifiers
- CAS
78836-99-4- PubChem CID
- 5281709
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 433 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 0
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,920
Physicochemical properties
- Boiling point
- 1652.2 · 1652.2±65.0 °C(Predicted)
- Density
- 1.981 · 1.981±0.06 g/cm3(Predicted)
- pka
- 5 · 5+-.0.60(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Alnusiin is a tannin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…