ChemSpider 2D Image | (3R,9S,15R,21S,27R,33S)-3,6,9,15,18,21,27,30,33-Nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | C54H90N6O18

(3R,9S,15R,21S,27R,33S)-3,6,9,15,18,21,27,30,33-Nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

  • Molecular FormulaC54H90N6O18
  • Average mass1111.322 Da
  • Monoisotopic mass1110.631104 Da
  • ChemSpider ID17600637

  • defined stereocentres - 6 of 12 defined stereocentres

More details:

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

(3R,9S,15R,21S,27R,33S)-3,6,9,15,18,21,27,30,33-Nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontan-2,5,8,11,14,17,20,23,26,29,32,35-dodecon [German] [ACD/IUPAC Name]
(3R,9S,15R,21S,27R,33S)-3,6,9,15,18,21,27,30,33-Nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone [ACD/IUPAC Name]
(3R,9S,15R,21S,27R,33S)-3,6,9,15,18,21,27,30,33-Nonaisopropyl-12,24,36-triméthyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodécone [French] [ACD/IUPAC Name]
1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(1-methylethyl)-, (3S,9R,15S,21R,27S,3 3R)- [ACD/Index Name]
Valinomycin [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1333.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 202.0±3.0 kJ/mol
Flash Point: 760.5±34.3 °C
Index of Refraction: 1.449
Molar Refractivity: 280.9±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.08
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.77
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.77
Polar Surface Area: 332 Å2
Polarizability: 111.3±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 1048.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement