ChemSpider 2D Image | (3S)-3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-alpha-L-lyxo-hexopyranoside | C29H30F3NO12

(3S)-3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranoside

  • Molecular FormulaC29H30F3NO12
  • Average mass641.543 Da
  • Monoisotopic mass641.171997 Da
  • ChemSpider ID8547396

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3S)-3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(3S)-3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-3-[(trifluoracetyl)amino]-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,3,6-Tridésoxy-3-[(2,2,2-trifluoroacétyl)amino]-α-L-lyxo-hexopyranoside de (3S)-3-(1,2-dihydroxyéthyl)-3,5,12-trihydroxy-10-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-, (8S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 872.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.7±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.13
ACD/KOC (pH 5.5): 348.02
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 10.03
ACD/KOC (pH 7.4): 138.84
Polar Surface Area: 212 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

Click to predict properties on the Chemicalize site


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