Found 1 result

Search term: 81424692 (Found by CSID)
ChemSpider 2D Image | emestrin L | C22H24N2O6S2

emestrin L

  • Molecular FormulaC22H24N2O6S2
  • Average mass476.566 Da
  • Monoisotopic mass476.107574 Da
  • ChemSpider ID81424692

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5aS,6S,11aR)-3-(2-Hydroxybenzyl)-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl acetate [ACD/IUPAC Name]
(3R,5aS,6S,11aR)-3-(2-Hydroxybenzyl)-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3R,5aS,6S,11aR)-3-(2-hydroxybenzyl)-3,11a-bis(méthylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxépino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yle [French] [ACD/IUPAC Name]
emestrin L
Oxepino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione, 6-(acetyloxy)-2,3,5a,6,11,11a-hexahydro-3-[(2-hydroxyphenyl)methyl]-3,11a-bis(methylthio)-, (3R,5aS,6S,11aR)- [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: 773.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 421.6±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.61
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.40
ACD/KOC (pH 7.4): 145.56
Polar Surface Area: 156 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 325.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement