ChemSpider 2D Image | 3-Oxo-3-({(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N''-me thylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl}oxy)propanoic acid | C59H103N3O18

3-Oxo-3-({(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N''-me thylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl}oxy)propanoic acid

  • Molecular FormulaC59H103N3O18
  • Average mass1142.458 Da
  • Monoisotopic mass1141.723633 Da
  • ChemSpider ID59701832

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 22 defined stereocentres

More details:

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

3-Oxo-3-({(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N''-me thylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl}oxy)propanoic acid [ACD/IUPAC Name]
3-Oxo-3-({(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(N''-me thylcarbamimidamido)-8-dodecen-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl}oxy)propansäure [German] [ACD/IUPAC Name]
Acide 3-oxo-3-({(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undécahydroxy-8,14,18,22,26,30-hexaméthyl-15-[(2S,4S,8E)-4-méthyl-12-( N''-méthylcarbamimidamido)-8-dodécén-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trién-3-yl}oxy)propanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(1R,3S,5R,7S,8R,9R,10Z,14R,15R,18S,19S,20E,22R,23S,25R,26S,27S,30R,31S,33R,34S,35S)-15-[(1S,3S,7E)-11-[[(E)-amino(methylimino)methyl]amino]-1,3-dimethyl-7-undecen-1-yl]-5,7,9,1 9,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl] ester [ACD/Index Name]
E'niphimycin'

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1184.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 198.0±6.0 kJ/mol
Flash Point: 670.2±37.1 °C
Index of Refraction: 1.563
Molar Refractivity: 293.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 15
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 372 Å2
Polarizability: 116.2±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 903.2±7.0 cm3

Click to predict properties on the Chemicalize site


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