ChemSpider 2D Image | Cinerubin B | C42H51NO16

Cinerubin B

  • Molecular FormulaC42H51NO16
  • Average mass825.851 Da
  • Monoisotopic mass825.320801 Da
  • ChemSpider ID66267

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(Diméthylamino)-5-{[(2S,4aS,5aS,7S,9S,9aR,10aR)-2,9-diméthyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]oxy}-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-2-é thyl-2,5,7,10-tétrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
35906-51-5 [RN]
Cinerubin B
Methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4aS,5aS,7S,9S,9aR,10aR)-2,9-dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]o xy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4aS,5aS,7S,9S,9aR,10aR)-2,9-dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]o xy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-α-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10
1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-α-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydro-6,11-dioxo-, methyl ester, (1R-(1α,2β,4β))-
1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-α-L-erythro-hexopyranos-4-ulos-1-yl(1-4)-O-2,6-dideoxy-α-L-lyxo-hexopyranosyl(1-4)-2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1-α,2-β,4-β))-
1-Naphthacenecarboxylic acid,4-(((2''',3''-anhydro)-O-3,6-dideoxy-α-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-
1-Naphthacenecarboxylic acid,4-[[[2''',3''-anhydro]-O-3,6-dideoxy-α-L-erythro-hexopyranos-4-uloslyl-(1-4)-O-2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester,[1R-(1α,2β,4β)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS031088 [DBID]
AIDS-031088 [DBID]
NSC 18335 [DBID]
NSC 62490 [DBID]
NSC18335 [DBID]
NSC62490 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 897.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 496.3±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 202.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 75.82
ACD/KOC (pH 5.5): 167.50
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 120.01
ACD/KOC (pH 7.4): 265.14
Polar Surface Area: 226 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 557.1±5.0 cm3

Click to predict properties on the Chemicalize site


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