ChemSpider 2D Image | 3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-(1-aziridinyl)-2,3,6-trideoxy-4-O-(methylsulfonyl)hexopyranoside | C29H31NO11S

3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-(1-aziridinyl)-2,3,6-trideoxy-4-O-(methylsulfonyl)hexopyranoside

  • Molecular FormulaC29H31NO11S
  • Average mass601.622 Da
  • Monoisotopic mass601.161804 Da
  • ChemSpider ID24615096

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3-(1-Aziridinyl)-2,3,6-tridésoxy-4-O-(méthylsulfonyl)hexopyranoside de 3-acétyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-(1-aziridinyl)-2,3,6-trideoxy-4-O-(methylsulfonyl)hexopyranoside [ACD/IUPAC Name]
3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-3-(1-aziridinyl)-2,3,6-tridesoxy-4-O-(methylsulfonyl)hexopyranosid [German] [ACD/IUPAC Name]
5,12-Naphthacenedione, 9-acetyl-7-[[3-(1-aziridinyl)-2,3,6-trideoxy-4-O-(methylsulfonyl)hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy- [ACD/Index Name]
PNU-159548

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

Density: 1.6±0.1 g/cm3
Boiling Point: 800.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 437.8±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 119.27
ACD/KOC (pH 5.5): 885.02
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 129.26
ACD/KOC (pH 7.4): 959.20
Polar Surface Area: 185 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 377.5±5.0 cm3

Click to predict properties on the Chemicalize site


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