ChemSpider 2D Image | (1R,3R,4S,9S,16S,18S,19S,21S)-11,14-Dihydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.0~3,19~.0~4,8~.0~9,18~.0~10,15~]henicosa-10,12,14-triene-21-carbonitrile | C22H28N4O5

(1R,3R,4S,9S,16S,18S,19S,21S)-11,14-Dihydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10,12,14-triene-21-carbonitrile

  • Molecular FormulaC22H28N4O5
  • Average mass428.482 Da
  • Monoisotopic mass428.205963 Da
  • ChemSpider ID24716503

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3R,4S,9S,16S,18S,19S,21S)-11,14-Dihydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10,12,14-trien-21-carbonitril [German] [ACD/IUPAC Name]
(1R,3R,4S,9S,16S,18S,19S,21S)-11,14-Dihydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10,12,14-triene-21-carbonitrile [ACD/IUPAC Name]
(1R,3R,4S,9S,16S,18S,19S,21S)-11,14-Dihydroxy-16-(hydroxyméthyl)-13-méthoxy-12,20-diméthyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]hénicosa-10,12,14-triène-21-carbonitrile [French] [ACD/IUPAC Name]
4,6-Methano-5H-benz[h]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,13b,13c-decahydro-10,13-dihydroxy-9-(hydroxymethyl)-11-methoxy-5,12-dimethyl-, (3aS,4R,4aS,6R ,7S,9S,13bS,13cS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515816/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 44.46
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 54.97
Polar Surface Area: 113 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 89.4±5.0 dyne/cm
Molar Volume: 277.2±5.0 cm3

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