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Search term: 78445678 (Found by CSID)
ChemSpider 2D Image | (16R,22aS)-3-sec-Butyl-16-(2,3-dihydroxypropyl)-6-isopropyl-5,8,9-trimethyldecahydro-2H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(3H,11H,16H,19H)-hexone | C30H51N5O9

(16R,22aS)-3-sec-Butyl-16-(2,3-dihydroxypropyl)-6-isopropyl-5,8,9-trimethyldecahydro-2H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(3H,11H,16H,19H)-hexone

  • Molecular FormulaC30H51N5O9
  • Average mass625.754 Da
  • Monoisotopic mass625.368652 Da
  • ChemSpider ID78445678

  • defined stereocentres - 2 of 7 defined stereocentres

More details:

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

(16R,22aS)-3-sec-Butyl-16-(2,3-dihydroxypropyl)-6-isopropyl-5,8,9-trimethyldecahydro-2H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(3H,11H,16H,19H)-hexon [German] [ACD/IUPAC Name]
(16R,22aS)-3-sec-Butyl-16-(2,3-dihydroxypropyl)-6-isopropyl-5,8,9-trimethyldecahydro-2H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(3H,11H,16H,19H)-hexone [ACD/IUPAC Name]
(16R,22aS)-3-sec-Butyl-16-(2,3-dihydroxypropyl)-6-isopropyl-5,8,9-triméthyldécahydro-2H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(3H,11H,16H,19H)-hexone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(3H,11H,16H,19H)-hexone, 16-(2,3-dihydroxypropyl)decahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-(1-methylpropyl)-, (16R,22aS)- [ACD/Index Name]
Destruxin-Ed1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 964.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.3±6.0 kJ/mol
Flash Point: 537.3±34.3 °C
Index of Refraction: 1.556
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.00
Polar Surface Area: 186 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 501.3±5.0 cm3

Click to predict properties on the Chemicalize site


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