Basic information
- CAS
39262-31-2- Standard SMILES
Cc1c2cc3c(c1O)C(=O)CC(O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OCC1O[C@@H](O2)C(O)C(O)[C@@H]1O- InChIKey
ZGRAFMJBVGBGRY-DFGJGPAFSA-N- Molecular formula
- C29H26O12
- Average molar mass
- 566.5 g/mol
- Monoisotopic mass
- 566.14242626
Names & identifiers
- Preferred name
- Isoporiolide
- IUPAC
- (16S,19S)-5,16,17,18,23,31-hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo[19.5.3.12,6.17,11.115,19.024,28]dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dione
Names & synonyms
IsoporiolideNSC 25125039262-31-2(1,1'-Biphenyl)-3-carboxylic acid, 2,2'-dihydroxy-5'-(7-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-1-benzopyran-2-yl)-, intramol. 3,6'''-ester(1S,16S,17S,19S)-5,16,17,18,23,31-hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo(19.5.3.12,6.17,11.115,19.024,28)dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dione(1S,16S,17S,19S)-5,16,17,18,23,31-hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo[19.5.3.12,6.17,11.115,19.024,28]dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dioneRefChem:149776
Database identifiers
- CAS
39262-31-2- PubChem CID
- 38261
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 0
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 977
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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