ChemSpider 2D Image | (4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)-4,11-Dihydroxy-6a-(methylsulfanyl)dodecahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone | C19H24N2O6S

(4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)-4,11-Dihydroxy-6a-(methylsulfanyl)dodecahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone

  • Molecular FormulaC19H24N2O6S
  • Average mass408.469 Da
  • Monoisotopic mass408.135498 Da
  • ChemSpider ID35516714

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)-4,11-Dihydroxy-6a-(methylsulfanyl)dodecahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-1,6,8,13(2H,6aH)-tetron [German] [ACD/IUPAC Name]
(4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)-4,11-Dihydroxy-6a-(methylsulfanyl)dodecahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone [ACD/IUPAC Name]
(4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)-4,11-Dihydroxy-6a-(méthylsulfanyl)dodécahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tétrone [French] [ACD/IUPAC Name]
1H,6H-Pyrazino[1,2-a:4,5-a']diindole-1,6,8,13(2H,6aH)-tetrone, dodecahydro-4,11-dihydroxy-6a-(methylthio)-, (4S,4aS,6aR,7aR,11S,11aS,13aS,14aS)- [ACD/Index Name]
Penicibrocazine A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 679.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 365.0±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.23
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.23
Polar Surface Area: 141 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 260.9±5.0 cm3

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