ChemSpider 2D Image | S-(2-{4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenyl}-2-oxoethyl) ethanethioate | C29H31NO11S

S-(2-{4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenyl}-2-oxoethyl) ethanethioate

  • Molecular FormulaC29H31NO11S
  • Average mass601.622 Da
  • Monoisotopic mass601.161804 Da
  • ChemSpider ID153239

More details:

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

Éthanethioate de S-(2-{4-[(3-amino-2,3,6-tridésoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tétracényl}-2-oxoéthyle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[2-[4-[(3-amino-2,3,6-trideoxyhexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-oxoethyl] ester [ACD/Index Name]
S-(2-{4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenyl}-2-oxoethyl) ethanethioate [ACD/IUPAC Name]
S-(2-{4-[(3-Amino-2,3,6-tridesoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenyl}-2-oxoethyl)-ethanthioat [German] [ACD/IUPAC Name]
102045-67-0 [RN]
65208-77-7 [RN]

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

NSC263463 [DBID]
NSC614375 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 818.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 448.6±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 147.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.92
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.27
Polar Surface Area: 228 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 382.0±5.0 cm3

Click to predict properties on the Chemicalize site


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