ChemSpider 2D Image | (4S,4aS,6aR,13aR)-6a,13a-Bis(methylsulfanyl)-6,13-dioxo-4,6a,7,13,13a,14-hexahydro-4aH,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-4-yl acetate | C22H22N2O4S2

(4S,4aS,6aR,13aR)-6a,13a-Bis(methylsulfanyl)-6,13-dioxo-4,6a,7,13,13a,14-hexahydro-4aH,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-4-yl acetate

  • Molecular FormulaC22H22N2O4S2
  • Average mass442.551 Da
  • Monoisotopic mass442.102112 Da
  • ChemSpider ID35516720

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,4aS,6aR,13aR)-6a,13a-Bis(methylsulfanyl)-6,13-dioxo-4,6a,7,13,13a,14-hexahydro-4aH,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-4-yl acetate [ACD/IUPAC Name]
(4S,4aS,6aR,13aR)-6a,13a-Bis(methylsulfanyl)-6,13-dioxo-4,6a,7,13,13a,14-hexahydro-4aH,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-4-yl-acetat [German] [ACD/IUPAC Name]
6H,13H-Pyrazino[1,2-a:4,5-a']diindole-6,13-dione, 4-(acetyloxy)-4,4a,6a,7,13a,14-hexahydro-6a,13a-bis(methylthio)-, (4S,4aS,6aR,13aR)- [ACD/Index Name]
Acétate de (4S,4aS,6aR,13aR)-6a,13a-bis(méthylsulfanyl)-6,13-dioxo-4,6a,7,13,13a,14-hexahydro-4aH,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-4-yle [French] [ACD/IUPAC Name]
Cladosporin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.40
ACD/KOC (pH 5.5): 1300.86
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.40
ACD/KOC (pH 7.4): 1300.86
Polar Surface Area: 118 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 301.8±5.0 cm3

Click to predict properties on the Chemicalize site


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