ChemSpider 2D Image | 2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate | C34H36F3NO13

2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate

  • Molecular FormulaC34H36F3NO13
  • Average mass723.644 Da
  • Monoisotopic mass723.213867 Da
  • ChemSpider ID38088
  • defined stereocentres - 2 of 6 defined stereocentres


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

2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate [ACD/IUPAC Name]
2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-tridesoxy-3-[(trifluoracetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester [ACD/Index Name]
Valérate de 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-méthoxy-6,11-dioxo-4-({2,3,6-tridésoxy-3-[(2,2,2-trifluoroacétyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tétracényl]éthyle [French] [ACD/IUPAC Name]
(2S-cis)-pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-α-L-lyxo-hexopyranosyl)oxy)-2-naphth acenyl)-2-oxoethyl ester
(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8²-valerate
(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8²-valerate
(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8²-valerate ; 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate; Valrubicin; Valrubicina; Valrubicine; Valrubicinum
2-oxo-2-((2S,4S)-2,5,12-trihydroxy-4-((5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yl)oxy)-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl pentanoate
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD 32 [DBID]
D02697 [DBID]
HSDB 7288 [DBID]
NCI60_001970 [DBID]
NSC 246131 [DBID]
NSC246131 [DBID]
NSC-246131 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 867.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 478.6±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.07
ACD/KOC (pH 5.5): 4229.50
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 256.99
ACD/KOC (pH 7.4): 1315.82
Polar Surface Area: 215 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

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