Basic information
- CAS
112727-22-7- Standard SMILES
O=C(OC[C@H](OC(=O)c1ccc(O)cc1)C(OC(=O)c1ccc(O)cc1)[C@@H](COC(=O)c1ccc(O)cc1)OC(=O)c1ccc(O)cc1)c1ccc(O)cc1- InChIKey
VWTLXEPPPUFDHF-ZILSETFPSA-N- Molecular formula
- C40H32O15
- Average molar mass
- 752.7 g/mol
- Monoisotopic mass
- 752.17412031
Names & identifiers
- Preferred name
- Kelletinin A
- IUPAC
- [(2S,4R)-2,3,4,5-tetrakis[(4-hydroxybenzoyl)oxy]pentyl] 4-hydroxybenzoate
- English name
- kelletinin A
- Molecular formula
- C40H32O15
- Molecular weight
- 752.67
Names & synonyms
Kelletinin A112727-22-7[(2S,4R)-2,3,4,5-tetrakis[(4-hydroxybenzoyl)oxy]pentyl] 4-hydroxybenzoatebuccinulinRibitol, pentakis(4-hydroxybenzoate)Ribityl pentakis(4-hydroxybenzoate)[(2R,4S)-2,3,4,5-tetrakis[(4-hydroxybenzoyl)oxy]pentyl] 4-hydroxybenzoateRibitol, pentakis(4-hydroxybenzoate) (9CI)
Database identifiers
- CAS
112727-22-7- PubChem CID
- 73290
- Nikkaji
- J682.428E
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 19
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 965.708 · 965.708±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.459 · 1.459±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.588 · 7.588±0.15(predicted)
Chemistry & industry
Applications
DescriptionKelletinin A is a natural compound isolated from the marine gastropod Buccinulum corneum. It is also an inhibitor of HTLV-1 replication.
UsesKelletinin A is an active compound.
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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