ChemSpider 2D Image | (6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritria contane-2,5,8,11,14,17,20,23,26,29,32-undecone | C63H111N11O12

(6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritria contane-2,5,8,11,14,17,20,23,26,29,32-undecone

  • Molecular FormulaC63H111N11O12
  • Average mass1214.622 Da
  • Monoisotopic mass1213.841309 Da
  • ChemSpider ID95636751

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritria contan-2,5,8,11,14,17,20,23,26,29,32-undecon [German] [ACD/IUPAC Name]
(6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritria contane-2,5,8,11,14,17,20,23,26,29,32-undecone [ACD/IUPAC Name]
(6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tétraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-33-[(2R,4E)-2-méthyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undécaazacyclotritria contane-2,5,8,11,14,17,20,23,26,29,32-undécone [French] [ACD/IUPAC Name]
1,4,7,10,13,16,19,22,25,28,31-Undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, 1,4,7,10,12,15,19,25,28-nonamethyl-3,21,30-tris(1-methylethyl)-33-[(2R,4E)-2-methyl-1-oxo-4-hexen-1-y l]-6,9,18,24-tetrakis(2-methylpropyl)-, (6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1290.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.3±3.0 kJ/mol
Flash Point: 734.0±34.3 °C
Index of Refraction: 1.467
Molar Refractivity: 331.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.08
ACD/KOC (pH 5.5): 378.48
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.07
ACD/KOC (pH 7.4): 378.48
Polar Surface Area: 276 Å2
Polarizability: 131.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 1196.3±3.0 cm3

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