ChemSpider 2D Image | (1R,3R,4R,6S,13S,15S,16S,18S)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.0~3,16~.0~6,15~.0~7,12~]octadeca-7(12),9-diene-4,18-dicarbonitri
le | C23H27N5O5

(1R,3R,4R,6S,13S,15S,16S,18S)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitri le

  • Molecular FormulaC23H27N5O5
  • Average mass453.491 Da
  • Monoisotopic mass453.201233 Da
  • ChemSpider ID24717428
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3R,4R,6S,13S,15S,16S,18S)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-dien-4,18-dicarbonitril [German] [ACD/IUPAC Name]
(1R,3R,4R,6S,13S,15S,16S,18S)-5-(2-Hydroxyethyl)-13-(hydroxymethyl)-10-methoxy-9,17-dimethyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadeca-7(12),9-diene-4,18-dicarbonitri le [ACD/IUPAC Name]
(1R,3R,4R,6S,13S,15S,16S,18S)-5-(2-Hydroxyéthyl)-13-(hydroxyméthyl)-10-méthoxy-9,17-diméthyl-8,11-dioxo-5,14,17-triazapentacyclo[12.3.1.03,16.06,15.07,12]octadéca-7(12),9-diène-4,18-dicarbonitri le [French] [ACD/IUPAC Name]
3,5-Methano-1H,4H-benzo[c]pyrazino[3,2,1-ij][1,5]naphthyridine-2,6-dicarbonitrile, 2,3,3a,5,6,8,9,12,12b,12c-decahydro-1-(2-hydroxyethyl)-8-(hydroxymethyl)-10-methoxy-4,11-dimethyl-9,12-dioxo-, (2R,3R ,3aS,5R,6S,8S,12bS,12cS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 768.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.5±6.0 kJ/mol
Flash Point: 418.3±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.05
ACD/KOC (pH 5.5): 206.46
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.10
ACD/KOC (pH 7.4): 207.36
Polar Surface Area: 141 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 303.7±5.0 cm3

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