ChemSpider 2D Image | 16-hydroxymethylaspergillin PZ | C25H37NO4

16-hydroxymethylaspergillin PZ

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID78317890

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,3R,6S,7R,8S,11S,14S,15R,17R)-17-(Hydroxymethyl)-8-isobutyl-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-en-10,12-dion [German] [ACD/IUPAC Name]
(1S,2R,3R,6S,7R,8S,11S,14S,15R,17R)-17-(Hydroxymethyl)-8-isobutyl-1,5,6-trimethyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione [ACD/IUPAC Name]
(1S,2R,3R,6S,7R,8S,11S,14S,15R,17R)-17-(Hydroxyméthyl)-8-isobutyl-1,5,6-triméthyl-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadéc-4-ène-10,12-dione [French] [ACD/IUPAC Name]
1,5-Epoxy-1H-cyclohepta[3,4]benz[1,2-d]isoindole-11,12-dione, 2,3,4,5,5a,5b,8,8a,9,10,13,13a-dodecahydro-3-(hydroxymethyl)-5,7,8-trimethyl-9-(2-methylpropyl)-, (1R,3R,5S,5aR,5bR,8S,8aR,9S,11aS,13aS)- [ACD/Index Name]
16-hydroxymethylaspergillin PZ

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 318.1±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.00
ACD/KOC (pH 5.5): 843.97
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.00
ACD/KOC (pH 7.4): 843.97
Polar Surface Area: 76 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 348.7±5.0 cm3

Click to predict properties on the Chemicalize site


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