ChemSpider 2D Image | (5aR)-3-(Hydroxymethyl)-10b-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]dec-1-yl]methyl}-1H-indol-1-yl)-2-methyl-6,10b-dihydro-2H-pyrazino[1',2':1,5 ]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione | C31H30N6O6S4

(5aR)-3-(Hydroxymethyl)-10b-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]dec-1-yl]methyl}-1H-indol-1-yl)-2-methyl-6,10b-dihydro-2H-pyrazino[1',2':1,5 ]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione

  • Molecular FormulaC31H30N6O6S4
  • Average mass710.867 Da
  • Monoisotopic mass710.110962 Da
  • ChemSpider ID59000439

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5aR)-3-(Hydroxymethyl)-10b-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]dec-1-yl]methyl}-1H-indol-1-yl)-2-methyl-6,10b-dihydro-2H-pyrazino[1',2':1,5 ]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(5aR)-3-(Hydroxymethyl)-10b-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]dec-1-yl]methyl}-1H-indol-1-yl)-2-methyl-6,10b-dihydro-2H-pyrazino[1',2':1,5 ]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(5aR)-3-(Hydroxyméthyl)-10b-(3-{[(1S,6S)-6-(hydroxyméthyl)-7,9-diméthyl-8,10-dioxo-2,3,4,5-tétrathia-7,9-diazabicyclo[4.2.2]déc-1-yl]méthyl}-1H-indol-1-yl)-2-méthyl-6,10b-dihydro-2H-pyrazino[1',2':1,5 ]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6,10b-dihydro-3-(hydroxymethyl)-10b-[3-[[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]dec-1- yl]methyl]-1H-indol-1-yl]-2-methyl-, (5aR)- [ACD/Index Name]
Chaetocochin J

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.846
Molar Refractivity: 185.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.88
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 106.88
Polar Surface Area: 240 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 83.4±7.0 dyne/cm
Molar Volume: 416.1±7.0 cm3

Click to predict properties on the Chemicalize site


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