ChemSpider 2D Image | (1S,3R,4R)-3-Ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-ly xo-hexopyranosyl}-3-(dimethylammonio)-alpha-L-lyxo-hexopyranoside | C42H54NO15

(1S,3R,4R)-3-Ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-α-L-ly xo-hexopyranosyl}-3-(dimethylammonio)-α-L-lyxo-hexopyranoside

  • Molecular FormulaC42H54NO15
  • Average mass812.875 Da
  • Monoisotopic mass812.348816 Da
  • ChemSpider ID29368282

  • Charge - Charge

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,3R,4R)-3-Ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-α-L-ly xo-hexopyranosyl}-3-(dimethylammonio)-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3R,4R)-3-Ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-4-O-{2,6-didesoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-α-L- lyxo-hexopyranosyl}-3-(dimethylammonio)-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyra nosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, conjugate acid, (1R,2R,4S)- [ACD/Index Name]
2,3,6-Tridésoxy-4-O-{2,6-didésoxy-4-O-[(2R,6S)-6-méthyl-5-oxotétrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(diméthylammonio)-α-L-lyxo-hexopyranoside de (1S,3R,4R)-3-éthyl-3,10,12-trihydr oxy-4-(méthoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranoside
Aclacinomycin A
aclacinomycin A(1+)
  • Miscellaneous

    • Chemical Class:

      An anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group. ChEBI CHEBI:74353

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

Density:
Boiling Point: 897.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 21.37
Polar Surface Area: 218 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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