Basic information
- CAS
132971-64-3- Standard SMILES
COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)C[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c1-3- InChIKey
BBIMHVVAVXBCFV-MEBBXXQBSA-N- Molecular formula
- C29H25NO11
- Average molar mass
- 563.5 g/mol
- Monoisotopic mass
- 563.14276062
Overview
Pradimicin O has been reported in Actinomadura hibisca with data available.
Names & identifiers
- Preferred name
- Pradimicin O
- IUPAC
- (2R)-2-[[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
- English name
- Pradimicin O
- Molecular formula
- C29H25NO11
- Molecular weight
- 563.51
Names & synonyms
Pradimicin O132971-64-3(2R)-2-[[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid(2R)-2-(((5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acidRefChem:175698DTXSID00927884D-Alanine, N-((5,6,8,13-tetrahydro-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-me- thyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-D-Alanine, N-((5,6,8,13-tetrahydro-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-N-[Hydroxy(1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl)methylidene]alanineN-{Hydroxy[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]methylidene}-D-alanineD-Alanine, N-[(5,6,8,13-tetrahydro-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl)carbonyl]- (9CI)
Database identifiers
- CAS
132971-64-3
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 952.834 · 952.834±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.563 · 1.563±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.811 · 2.811±0.10(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…