Found 1 result

Search term: 78440657 (Found by CSID)
ChemSpider 2D Image | N-[(6R,9S,12R,15S,16R)-3-[(2S)-2-Butanyl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide | C29H51N5O9

N-[(6R,9S,12R,15S,16R)-3-[(2S)-2-Butanyl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide

  • Molecular FormulaC29H51N5O9
  • Average mass613.743 Da
  • Monoisotopic mass613.368652 Da
  • ChemSpider ID78440657

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

N-[(6R,9S,12R,15S,16R)-3-[(2S)-2-Butanyl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamid [German] [ACD/IUPAC Name]
N-[(6R,9S,12R,15S,16R)-3-[(2S)-2-Butanyl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]octanamide [ACD/IUPAC Name]
N-[(6R,9S,12R,15S,16R)-3-[(2S)-2-Butanyl]-9,12-bis(hydroxyméthyl)-6-isopropyl-16-méthyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tétraazacyclohexadécan-15-yl]octanamide [French] [ACD/IUPAC Name]
Octanamide, N-[(6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-6-(1-methylethyl)-3-[(1S)-1-methylpropyl]-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadec-15-yl]- [ACD/Index Name]
Stephensiolide B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1015.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.0±6.0 kJ/mol
Flash Point: 568.0±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.27
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.27
Polar Surface Area: 212 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 507.6±5.0 cm3

Click to predict properties on the Chemicalize site


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