ChemSpider 2D Image | scopularide E | C33H59N5O7

scopularide E

  • Molecular FormulaC33H59N5O7
  • Average mass637.851 Da
  • Monoisotopic mass637.441467 Da
  • ChemSpider ID77006269

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,9R,12S,19S)-9-Isobutyl-12-isopropyl-3,6-dimethyl-19-[(2S,4S)-4-methyl-2-decanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,19S)-9-Isobutyl-12-isopropyl-3,6-dimethyl-19-[(2S,4S)-4-methyl-2-decanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9R,12S,19S)-9-Isobutyl-12-isopropyl-3,6-diméthyl-19-[(2S,4S)-4-méthyl-2-décanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 19-[(1S,3S)-1,3-dimethylnonyl]-3,6-dimethyl-12-(1-methylethyl)-9-(2-methylpropyl)-, (3S,6S,9R,12S,19S)- [ACD/Index Name]
scopularide E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 941.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.2±3.0 kJ/mol
Flash Point: 523.4±34.3 °C
Index of Refraction: 1.454
Molar Refractivity: 171.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.44
ACD/KOC (pH 5.5): 301.59
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.44
ACD/KOC (pH 7.4): 301.59
Polar Surface Area: 172 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 634.8±3.0 cm3

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