ChemSpider 2D Image | (1R,3R,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12-methyl-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 | C21H24N4O5

(1R,3R,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12-methyl-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 FormulaC21H24N4O5
  • Average mass412.439 Da
  • Monoisotopic mass412.174683 Da
  • ChemSpider ID24689148

  • 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)-16-(Hydroxymethyl)-13-methoxy-12-methyl-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]
(1R,3R,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-methoxy-12-methyl-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]
(1R,3R,4S,9S,16S,18S,19S,21S)-16-(Hydroxyméthyl)-13-méthoxy-12-méthyl-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-12-methyl-10,13-dioxo-, (3aS,4R,4aS,6R ,7S,9S,13bS,13cS)- [ACD/Index Name]
Cyanocycline B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456090/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 705.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.9±6.0 kJ/mol
Flash Point: 380.4±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 103.28
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.76
ACD/KOC (pH 7.4): 418.23
Polar Surface Area: 115 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 269.0±5.0 cm3

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