Found 7 results

Search term: MF = 'C_{41}H_{67}N_{5}O_{9}'
ChemSpider 2D Image | (3S,9S,12S,19S,24aS)-12-Isobutyl-3,6,9,19-tetraisopropyl-2,8-dimethyl-15-(4-pentyn-1-yl)dodecahydropyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosine-1,4,7,10,13,17,20(6H,14H,19H)-heptone | C41H67N5O9

(3S,9S,12S,19S,24aS)-12-Isobutyl-3,6,9,19-tetraisopropyl-2,8-dimethyl-15-(4-pentyn-1-yl)dodecahydropyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosine-1,4,7,10,13,17,20(6H,14H,19H)-heptone

  • Molecular FormulaC41H67N5O9
  • Average mass773.999 Da
  • Monoisotopic mass773.493896 Da
  • ChemSpider ID8231548

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3S,9S,12S,19S,24aS)-12-Isobutyl-3,6,9,19-tetraisopropyl-2,8-dimethyl-15-(4-pentin-1-yl)dodecahydropyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosin-1,4,7,10,13,17,20(6H,14H,19H)-hepton [German] [ACD/IUPAC Name]
(3S,9S,12S,19S,24aS)-12-Isobutyl-3,6,9,19-tetraisopropyl-2,8-dimethyl-15-(4-pentyn-1-yl)dodecahydropyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosine-1,4,7,10,13,17,20(6H,14H,19H)-heptone [ACD/IUPAC Name]
(3S,9S,12S,19S,24aS)-12-Isobutyl-3,6,9,19-tétraisopropyl-2,8-diméthyl-15-(4-pentyn-1-yl)dodécahydropyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosine-1,4,7,10,13,17,20(6H,14H,19H)-heptone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,10,4,7,13,16,19]dioxapentaazacyclodocosine-1,4,7,10,13,17,20(6H,14H,19H)-heptone, dodecahydro-2,8-dimethyl-3,6,9,19-tetrakis(1-methylethyl)-12-(2-methylpropyl)-15-(4-pentyn-1-yl)-, (3 S,9S,12S,19S,24aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 983.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.5±3.0 kJ/mol
Flash Point: 548.3±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 208.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.85
ACD/KOC (pH 5.5): 529.60
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.85
ACD/KOC (pH 7.4): 529.60
Polar Surface Area: 172 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 673.0±5.0 cm3

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