ChemSpider 2D Image | (1R,2R,4S)-2-Ethyl-2,5,12-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-alpha-L-lyxo-hexopyranos
yl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-L-lyxo-hexopyranoside | C60H88N2O19

(1R,2R,4S)-2-Ethyl-2,5,12-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-α-L-lyxo-hexopyranos yl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-L-lyxo-hexopyranoside

  • Molecular FormulaC60H88N2O19
  • Average mass1141.343 Da
  • Monoisotopic mass1140.598145 Da
  • ChemSpider ID23142220
  • defined stereocentres - 10 of 23 defined stereocentres


More details:






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

(1R,2R,4S)-2-Ethyl-2,5,12-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-α-L-lyxo-hexopyranos yl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1R,2R,4S)-2-Ethyl-2,5,12-trihydroxy-6,11-dioxo-4-{[2,3,6-tridesoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-α-L-lyxo-hexopyrano syl]oxy}-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,3,6-Tridésoxy-3-(diméthylamino)-4-O-{5-[(5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]-6-méthyltétrahydro-2H-pyran-2-yl}-L-lyxo-hexopyranoside de (1R,2R,4S)-2-éthyl-2,5,12-trihydroxy-6,11-dioxo-4- ;{[2,3,6-tridésoxy-3-(diméthylamino)-4-O-{5-[(5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]-6-méthyltétrahydro-2H-pyran-2-yl}-α-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-10-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[tetrahydro-6-methyl-5-[(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy]-2H-pyran-2-yl]- ;α-L-lyxo-hexopyranosyl]oxy]-7-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[tetrahydro-6-methyl-5-[(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy]-2H-pyran-2-yl]-L-lyxo-hexopyranosyl]oxy]-, (7R,8R,10S )- [ACD/Index Name]
7,10-Bis-{4-dimethylamino-5-[5-(5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6-methyl-tetrahydro-pyran-2-yloxy]-6-methyl-tetrahydro-pyran-2-yloxy}-8-ethyl-6,8,11-trihydroxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (cytorhodin A, CTR A)

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 293.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 4.09
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 546.39
ACD/KOC (pH 7.4): 1162.98
Polar Surface Area: 253 Å2
Polarizability: 116.3±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 845.5±5.0 cm3

Click to predict properties on the Chemicalize site






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