ChemSpider 2D Image | (1R,4S,5S,11R,14S,15S)-2,12-Dioxo-21,22-dithia-3,13-diazahexacyclo[9.9.2.0~1,13~.0~3,11~.0~4,9~.0~14,19~]docosa-6,8,16,18-tetraene-5,15-diyl bis(phenylacetate) | C34H28N2O6S2

(1R,4S,5S,11R,14S,15S)-2,12-Dioxo-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraene-5,15-diyl bis(phenylacetate)

  • Molecular FormulaC34H28N2O6S2
  • Average mass624.726 Da
  • Monoisotopic mass624.138855 Da
  • ChemSpider ID28295226

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,4S,5S,11R,14S,15S)-2,12-Dioxo-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraen-5,15-diyl-bis(phenylacetat) [German] [ACD/IUPAC Name]
(1R,4S,5S,11R,14S,15S)-2,12-Dioxo-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraene-5,15-diyl bis(phenylacetate) [ACD/IUPAC Name]
Benzeneacetic acid, (4S,4aS,6aR,11S,11aS,13aR)-4,4a,11,11a-tetrahydro-6,13-dioxo-7H,14H-6a,13a-epidithio-6H,13H-pyrazino[1,2-a:4,5-a']diindole-4,11-diyl ester [ACD/Index Name]
Bis(phénylacétate) de (1R,4S,5S,11R,14S,15S)-2,12-dioxo-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tétraène-5,15-diyle [French] [ACD/IUPAC Name]
Emethallicin E

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 167.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28175.87
ACD/KOC (pH 5.5): 53309.81
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28175.87
ACD/KOC (pH 7.4): 53309.81
Polar Surface Area: 144 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 409.8±5.0 cm3

Click to predict properties on the Chemicalize site


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