ChemSpider 2D Image | veraguamide E | C39H64N4O8

veraguamide E

  • Molecular FormulaC39H64N4O8
  • Average mass716.948 Da
  • Monoisotopic mass716.472412 Da
  • ChemSpider ID26333470

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S,6R,7S,10S,13S,16S,21aS)-10,13,16-Tri[(2S)-2-butanyl]-3-isopropyl-2,7,12-trimethyl-6-(4-pentin-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecin-1,4,8,11,14,17(7H,16H)-hex on [German] [ACD/IUPAC Name]
(3S,6R,7S,10S,13S,16S,21aS)-10,13,16-Tri[(2S)-2-butanyl]-3-isopropyl-2,7,12-trimethyl-6-(4-pentyn-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-he xone [ACD/IUPAC Name]
(3S,6R,7S,10S,13S,16S,21aS)-10,13,16-Tri[(2S)-2-butanyl]-3-isopropyl-2,7,12-triméthyl-6-(4-pentyn-1-yl)décahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatétraazacyclononadécine-1,4,8,11,14,17(7H,16H)-he xone [French] [ACD/IUPAC Name]
6H-Pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone, decahydro-2,7,12-trimethyl-3-(1-methylethyl)-10,13,16-tris[(1S)-1-methylpropyl]-6-(4-pentyn-1-yl)-, (3S,6R, 7S,10S,13S,16S,21aS)- [ACD/Index Name]
veraguamide E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 900.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 498.4±34.3 °C
Index of Refraction: 1.527
Molar Refractivity: 195.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.46
ACD/KOC (pH 5.5): 2056.52
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.46
ACD/KOC (pH 7.4): 2056.52
Polar Surface Area: 143 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 636.4±5.0 cm3

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