ChemSpider 2D Image | (2R,3R)-N-[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclo nonadecan-18-yl]-3-hydroxy-2,4-dimethylpentanamide | C43H62N6O12

(2R,3R)-N-[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclo nonadecan-18-yl]-3-hydroxy-2,4-dimethylpentanamide

  • Molecular FormulaC43H62N6O12
  • Average mass854.985 Da
  • Monoisotopic mass854.442566 Da
  • ChemSpider ID29212820

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2R,3R)-N-[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclo nonadecan-18-yl]-3-hydroxy-2,4-dimethylpentanamid [German] [ACD/IUPAC Name]
(2R,3R)-N-[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclo nonadecan-18-yl]-3-hydroxy-2,4-dimethylpentanamide [ACD/IUPAC Name]
(2R,3R)-N-[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-6-[(1R)-1-hydroxyéthyl]-3-(hydroxyméthyl)-12-(4-méthoxyphényl)-10,19-diméthyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclo nonadécan-18-yl]-3-hydroxy-2,4-diméthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, 3-hydroxy-N-[(3S,6R,9S,12S,15R,18S,19R)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(4-methoxyphenyl)-10,19-dimethyl-15-[(1R)-1-methylpropyl]-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1-ox a-4,7,10,13,16-pentaazacyclononadec-18-yl]-2,4-dimethyl-, (2R,3R)- [ACD/Index Name]
salinamide E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1204.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.2±3.0 kJ/mol
Flash Point: 682.1±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 223.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.05
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.21
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.21
Polar Surface Area: 262 Å2
Polarizability: 88.7±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 663.1±5.0 cm3

Click to predict properties on the Chemicalize site


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