ChemSpider 2D Image | (1S,3S,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12,20-dimethyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0~3,19~.0~4,8~.0~9,18~.0~10,15~]henicosa-10(15),12-diene-21-carbonitrile | C22H26N4O5

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

  • Molecular FormulaC22H26N4O5
  • Average mass426.466 Da
  • Monoisotopic mass426.190308 Da
  • ChemSpider ID34525872

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12,20-dimethyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-dien-21-carbonitril [German] [ACD/IUPAC Name]
(1S,3S,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12,20-dimethyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-21-carbonitrile [ACD/IUPAC Name]
(1S,3S,4S,9S,16S,18S,19S,21S)-16-(Hydroxyméthyl)-13-méthoxy-12,20-diméthyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]hénicosa-10(15),12-diène-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,6,7,9,10,13,13b,13c-dodecahydro-9-(hydroxymethyl)-11-methoxy-5,12-dimethyl-10,13-dioxo-, (3aS,4S,4a S,6S,7S,9S,13bS,13cS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 688.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 370.1±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.32
ACD/KOC (pH 5.5): 569.67
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.70
ACD/KOC (pH 7.4): 618.27
Polar Surface Area: 106 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 284.0±5.0 cm3

Click to predict properties on the Chemicalize site


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