ChemSpider 2D Image | (1S,3aS)-12-[(2,6-Dideoxy-alpha-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-methyl-8,13-dioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine-1-carboxylic acid | C27H25NO10

(1S,3aS)-12-[(2,6-Dideoxy-α-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-methyl-8,13-dioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine-1-carboxylic acid

  • Molecular FormulaC27H25NO10
  • Average mass523.488 Da
  • Monoisotopic mass523.147827 Da
  • ChemSpider ID29355742
  • defined stereocentres - 6 of 6 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3aS)-12-[(2,6-Dideoxy-α-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-methyl-8,13-dioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine-1-carboxylic acid [ACD/IUPAC Name]
(1S,3aS)-12-[(2,6-Didesoxy-α-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-methyl-8,13-dioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-1-carbonsäure [German] [ACD/IUPAC Name]
8H-Benz[b]oxazolo[3,2-f]phenanthridine-1-carboxylic acid, 12-[(2,6-dideoxy-α-L-ribo-hexopyranosyl)oxy]-1,2,3a,13-tetrahydro-7-hydroxy-5-methyl-8,13-dioxo-, (1S,3aS)- [ACD/Index Name]
Acide (1S,3aS)-12-[(2,6-didésoxy-α-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-méthyl-8,13-dioxo-1,2,8,13-tétrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phénanthridine-1-carboxylique [French] [ACD/IUPAC Name]
jadomycin S

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 871.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.8±3.0 kJ/mol
Flash Point: 481.1±34.3 °C
Index of Refraction: 1.737
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 94.6±5.0 dyne/cm
Molar Volume: 317.6±5.0 cm3

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