ChemSpider 2D Image | (1R,3aR)-10,15,16-Trihydroxy-3a-methyl-9,14,17-trioxo-1,2,4,6,7,9,14,17-octahydro-3aH-[1,3]oxazolo[3,2-b]tetraceno[2,1-g]isoquinoline-1-carboxylic acid | C29H21NO9

(1R,3aR)-10,15,16-Trihydroxy-3a-methyl-9,14,17-trioxo-1,2,4,6,7,9,14,17-octahydro-3aH-[1,3]oxazolo[3,2-b]tetraceno[2,1-g]isoquinoline-1-carboxylic acid

  • Molecular FormulaC29H21NO9
  • Average mass527.478 Da
  • Monoisotopic mass527.121643 Da
  • ChemSpider ID8967556

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,3aR)-10,15,16-Trihydroxy-3a-methyl-9,14,17-trioxo-1,2,4,6,7,9,14,17-octahydro-3aH-[1,3]oxazolo[3,2-b]tetraceno[2,1-g]isochinolin-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aR)-10,15,16-Trihydroxy-3a-methyl-9,14,17-trioxo-1,2,4,6,7,9,14,17-octahydro-3aH-[1,3]oxazolo[3,2-b]tetraceno[2,1-g]isoquinoline-1-carboxylic acid [ACD/IUPAC Name]
7H-Naphthaceno[2,1-g]oxazolo[3,2-b]isoquinoline-1-carboxylic acid, 1,2,3a,4,6,9,14,17-octahydro-10,15,16-trihydroxy-3a-methyl-9,14,17-trioxo-, (1R,3aR)- [ACD/Index Name]
Acide (1R,3aR)-10,15,16-trihydroxy-3a-méthyl-9,14,17-trioxo-1,2,4,6,7,9,14,17-octahydro-3aH-[1,3]oxazolo[3,2-b]tétracéno[2,1-g]isoquinoléine-1-carboxylique [French] [ACD/IUPAC Name]
red solid
TMC-66

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 926.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.2±3.0 kJ/mol
Flash Point: 514.2±34.3 °C
Index of Refraction: 1.830
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 37.41
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 119.1±5.0 dyne/cm
Molar Volume: 298.5±5.0 cm3

Click to predict properties on the Chemicalize site


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