Pyralomicin 1a
Basic information
- CAS
139636-03-6- Standard SMILES
CO[C@@H]1C(CO)=C[C@@H](n2c(Cl)cc3c(=O)c4c(O)c(Cl)cc(C)c4oc32)[C@H](O)[C@H]1O- InChIKey
JPPZZIRKTBZEAJ-JLBIYAHBSA-N- Molecular formula
- C20H19Cl2NO7
- Average molar mass
- 456.3 g/mol
- Monoisotopic mass
- 455.0538573
Overview
Pyralomicin 1a is a member of chromones.
Names & identifiers
- Preferred name
- Pyralomicin 1a
- IUPAC
- 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one
- English name
- [1]Benzopyrano[2,3-b]pyrrol-4(1H)-one, 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxy-2-cyclohexen-1-yl]-5-hydroxy-8-methyl-
- Molecular formula
- C20H19Cl2NO7
- Molecular weight
- 456.27
Names & synonyms
Pyralomicin 1a139636-03-62,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-oneDTXSID301611382,6-dichloro-1-((1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl)-5-hydroxy-8-methylchromeno(2,3-b)pyrrol-4-oneRefChem:177401DTXCID5083629Antibiotic MI 178-34F18A2(1)Benzopyrano(2,3-b)pyrrol-4(1H)-one, 2,6-dichloro-1-(5,6-dihydroxy-3-(hydroxymethyl)-4-methoxy-2-cyclohexen-1-yl)-5-hydroxy-8-methyl-orb3024416SCHEMBL29885919CHEBI:206244
Show more names
[1]Benzopyrano[2,3-b]pyrrol-4(1H)-one, 2,6-dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxy-2-cyclohexen-1-yl]-5-hydroxy-8-methyl-
TN105052,6-Dichloro-1-[(1R,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-methoxycyclohex-2-en-1-yl]-5-hydroxy-8-methyl[1]benzopyrano[2,3-b]pyrrol-4(1H)-one
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 709
Physicochemical properties
- Boiling point
- 604.9 · 604.9±55.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 5.89 · 5.89±0.20(Predicted)
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