ChemSpider 2D Image | (4S,5S,9S,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0~1,13~.0~3,11~.0~4,9~.0~14,19~]docos-6-ene-2,8,12,18-tetrone | C18H18N2O7S2

(4S,5S,9S,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone

  • Molecular FormulaC18H18N2O7S2
  • Average mass438.475 Da
  • Monoisotopic mass438.055542 Da
  • ChemSpider ID78442458

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(4S,5S,9S,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-en-2,8,12,18-tetron [German] [ACD/IUPAC Name]
(4S,5S,9S,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone [ACD/IUPAC Name]
(4S,5S,9S,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ène-2,8,12,18-tétrone [French] [ACD/IUPAC Name]
8H,13H-6a,13a-Epidithio-1H,6H-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13-tetrone, 2,3,4,4a,7,7a,11,11a,14,14a-decahydro-3,4,11-trihydroxy-, (3S,4R,4aS,7aS,11S,11aS,14aR)- [ACD/Index Name]
Epicorazine C

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

Density: 1.9±0.1 g/cm3
Boiling Point: 827.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.8±6.0 kJ/mol
Flash Point: 454.0±34.3 °C
Index of Refraction: 1.835
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.15
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.15
Polar Surface Area: 186 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 123.4±5.0 dyne/cm
Molar Volume: 230.8±5.0 cm3

Click to predict properties on the Chemicalize site


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