ChemSpider 2D Image | 3-Oxo-3-({(10Z,12Z,20Z)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-15-[(8E)-4-methyl-12-(N-methylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatri
aconta-10,12,20-trien-3-yl}oxy)propanoic acid | C59H103N3O18

3-Oxo-3-({(10Z,12Z,20Z)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-15-[(8E)-4-methyl-12-(N-methylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatri aconta-10,12,20-trien-3-yl}oxy)propanoic acid

  • Molecular FormulaC59H103N3O18
  • Average mass1142.458 Da
  • Monoisotopic mass1141.723633 Da
  • ChemSpider ID52085511
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Oxo-3-({(10Z,12Z,20Z)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-15-[(8E)-4-methyl-12-(N-methylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatri aconta-10,12,20-trien-3-yl}oxy)propanoic acid [ACD/IUPAC Name]
3-Oxo-3-({(10Z,12Z,20Z)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-15-[(8E)-4-methyl-12-(N-methylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatri aconta-10,12,20-trien-3-yl}oxy)propansäure [German] [ACD/IUPAC Name]
Acide 3-oxo-3-({(10Z,12Z,20Z)-5,7,9,19,23,25,27,31,33,34,35-undécahydroxy-8,14,18,22,24,26-hexaméthyl-15-[(8E)-4-méthyl-12-(N-méthylcarbamimidamido)-8-dodécén-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]he ptatriaconta-10,12,20-trién-3-yl}oxy)propanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(10Z,12Z,20Z)-15-[(7E)-11-[(aminoiminomethyl)methylamino]-1,3-dimethyl-7-undecen-1-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-17-oxo-16,37-diox abicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl] ester [ACD/Index Name]
11056-18-1 [RN]
scopafungin
UNII:LOE3K7R62G

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1173.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 196.0±6.0 kJ/mol
Flash Point: 663.4±37.1 °C
Index of Refraction: 1.564
Molar Refractivity: 293.0±0.5 cm3
#H bond acceptors: 21
#H bond donors: 15
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 375 Å2
Polarizability: 116.1±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 901.4±7.0 cm3

Click to predict properties on the Chemicalize site






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