ChemSpider 2D Image | (21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadecahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(methylsulfanyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-8-methoxy-5-methylocta-1,3-dien-1-yl}-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione | C83H132O23S

(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadecahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(methylsulfanyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-8-methoxy-5-methylocta-1,3-dien-1-yl}-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione

  • Molecular FormulaC83H132O23S
  • Average mass1529.987 Da
  • Monoisotopic mass1528.888062 Da
  • ChemSpider ID10291294

  • Double-bond stereo - Double-bond stereo

More details:

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

(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadecahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(methylsulfanyl)-3,6-dioxo-1,4-cyclohexadien-1-yl]-8-methoxy-5-methyl-1,3-octadien-1- yl}-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaen-3,29-dion [German] [ACD/IUPAC Name]
(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadecahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(methylsulfanyl)-3,6-dioxo-1,4-cyclohexadien-1-yl]-8-methoxy-5-methyl-1,3-octadien-1- yl}-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione [ACD/IUPAC Name]
(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadécahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(méthylsulfanyl)-3,6-dioxo-1,4-cyclohexadién-1-yl]-8-méthoxy-5-méthyl-1,3-octadién-1- yl}-14,44,48,50,54,56,58-heptaméthyl-4,61-dioxabicyclo[55.3.1]hénhexaconta-21,23,25,33,35,50,52-heptaène-3,29-dione [French] [ACD/IUPAC Name]
(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-Pentadecahydroxy-5-{(1E,3E)-8-[5-hydroxy-2-(methylsulfanyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-8-methoxy-5-methylocta-1,3-dien-1-yl}-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione
4,61-Dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione, 1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E)-8-[5-hydroxy-2-(methylthio)-3,6-dioxo-1,4-cyclohex adien-1-yl]-8-methoxy-5-methyl-1,3-octadien-1-yl]-14,44,48,50,54,56,58-heptamethyl-, (21E,23E,25E,33E,35E,50E,52Z)- [ACD/Index Name]
4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione, 1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E)-8-[5-hydroxy-2-(methylthio)-3,6-dioxo-1,4-cyclohexadien-1-yl]-8-methoxy-5-methyl-1,3-octadien-1-yl]-14,44,48,50,54,56,58-heptamethyl-, (21E,23E,25E,33E,35E,50E,52Z)-
148504-47-6 [RN]
quinolidomicin A1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1444.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 248.2±6.0 kJ/mol
Flash Point: 827.5±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 416.1±0.4 cm3
#H bond acceptors: 23
#H bond donors: 16
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 17.68
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 445 Å2
Polarizability: 165.0±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 1221.3±5.0 cm3

Click to predict properties on the Chemicalize site


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