ChemSpider 2D Image | 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA) | C40H51NO13

10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)

  • Molecular FormulaC40H51NO13
  • Average mass753.832 Da
  • Monoisotopic mass753.336060 Da
  • ChemSpider ID25057101
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1S,3S)-3-Ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-β-L-arabino-hexopyranosyl}-3-( dimethylamino)-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3S)-3-Ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-4-O-{2,6-didesoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-β-L-arabino-hexopyranosyl}-3 -(dimethylamino)-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)
2,3,6-Tridésoxy-4-O-{2,6-didésoxy-4-O-[(2R,6R)-6-méthyl-5-oxotétrahydro-2H-pyran-2-yl]-β-L-arabino-hexopyranosyl}-3-(diméthylamino)-α-L-lyxo-hexopyranoside de (1S,3S)-3-éthyl-3,10,12-trihydroxy -6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,8,11-trihydroxy-10-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-β-L-arabino-hexopyranosyl]-3-(dimethy lamino)-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)- [ACD/Index Name]
10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
AKA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 876.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 484.1±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 191.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 4.13
ACD/KOC (pH 5.5): 20.63
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 8.44
ACD/KOC (pH 7.4): 42.21
Polar Surface Area: 191 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 534.8±5.0 cm3

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