ChemSpider 2D Image | (4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-3,4,4a,7,7a,11,11a,13a,14,14a-decahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone | C20H24N2O6S2

(4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-3,4,4a,7,7a,11,11a,13a,14,14a-decahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone

  • Molecular FormulaC20H24N2O6S2
  • Average mass452.544 Da
  • Monoisotopic mass452.107574 Da
  • ChemSpider ID35516718

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-3,4,4a,7,7a,11,11a,13a,14,14a-decahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-1,6,8,13(2H,6aH)-tetron [German] [ACD/IUPAC Name]
(4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-3,4,4a,7,7a,11,11a,13a,14,14a-decahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(2H,6aH)-tetrone [ACD/IUPAC Name]
(4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)-4,11-Dihydroxy-6a,13a-bis(méthylsulfanyl)-3,4,4a,7,7a,11,11a,13a,14,14a-décahydro-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, 3,4,4a,7,7a,11,11a,13a,14,14a-decahydro-4,11-dihydroxy-6a,13a-bis(methylthio)-, (4S,4aR,6aR,7aR,11R,11aR,13aR,14aS)- [ACD/Index Name]
Penicibrocazine E

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

Density: 1.6±0.1 g/cm3
Boiling Point: 761.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.5±6.0 kJ/mol
Flash Point: 414.2±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.83
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.83
Polar Surface Area: 166 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 284.0±5.0 cm3

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