ChemSpider 2D Image | Methylpendolmycin | C23H33N3O2

Methylpendolmycin

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID24702554
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,5S)-2-[(2S)-2-Butanyl]-5-(hydroxymethyl)-1-methyl-9-(2-methyl-3-buten-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-on [German] [ACD/IUPAC Name]
(2S,5S)-2-[(2S)-2-Butanyl]-5-(hydroxymethyl)-1-methyl-9-(2-methyl-3-buten-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [ACD/IUPAC Name]
(2S,5S)-2-[(2S)-2-Butanyl]-5-(hydroxyméthyl)-1-méthyl-9-(2-méthyl-3-butén-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [French] [ACD/IUPAC Name]
3H-1,4-Diazonino[7,6,5-cd]indol-3-one, 9-(1,1-dimethyl-2-propen-1-yl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-[(1S)-1-methylpropyl]-, (2S,5S)- [ACD/Index Name]
Methylpendolmycin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 330.8±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 306.30
ACD/KOC (pH 5.5): 2095.02
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 306.32
ACD/KOC (pH 7.4): 2095.13
Polar Surface Area: 68 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 353.2±3.0 cm3

Click to predict properties on the Chemicalize site






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