ChemSpider 2D Image | Roseotoxin S | C23H39N3O8

Roseotoxin S

  • Molecular FormulaC23H39N3O8
  • Average mass485.571 Da
  • Monoisotopic mass485.273712 Da
  • ChemSpider ID35518276

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3S,9S,12R)-3-[(2S)-2-Butanyl]-12-[(1R)-1-hydroxyethyl]-6,15-diisopropyl-9-methyl-1,7-dioxa-4,10,13-triazacyclopentadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3S,9S,12R)-3-[(2S)-2-Butanyl]-12-[(1R)-1-hydroxyethyl]-6,15-diisopropyl-9-methyl-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3S,9S,12R)-3-[(2S)-2-Butanyl]-12-[(1R)-1-hydroxyéthyl]-6,15-diisopropyl-9-méthyl-1,7-dioxa-4,10,13-triazacyclopentadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1,7-Dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone, 12-[(1R)-1-hydroxyethyl]-9-methyl-6,15-bis(1-methylethyl)-3-[(1S)-1-methylpropyl]-, (3S,9S,12R)- [ACD/Index Name]
Roseotoxin S

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

Density: 1.1±0.1 g/cm3
Boiling Point: 833.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.8±6.0 kJ/mol
Flash Point: 457.9±34.3 °C
Index of Refraction: 1.460
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.71
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.70
Polar Surface Area: 160 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 444.7±3.0 cm3

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