ChemSpider 2D Image | chetoseminudin A | C31H30N6O6S5

chetoseminudin A

  • Molecular FormulaC31H30N6O6S5
  • Average mass742.932 Da
  • Monoisotopic mass742.083008 Da
  • ChemSpider ID556864

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazap ;entacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-13,18-dion [German] [ACD/IUPAC Name]
(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazap ;entacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione [ACD/IUPAC Name]
(1S,3S,11R,14S)-14-(Hydroxyméthyl)-3-(3-{[(1S,4S)-4-(hydroxyméthyl)-5,7-diméthyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]méthyl}-1H-indol-1-yl)-19-méthyl-15,16,17-trithia-10,12,19-triazap ;entacyclo[12.3.2.01,12.03,11.04,9]nonadéca-4,6,8-triène-13,18-dione [French] [ACD/IUPAC Name]
(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
4,12a-(Iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 6a,7,11b,12-tetrahydro-4-(hydroxymethyl)-11b-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-d ithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-14-methyl-, (4S,6aR,11bS,12aS)- [ACD/Index Name]
4,12a-(iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 6a,7,11b,12-tetrahydro-4-(hydroxymethyl)-11b-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-14-methyl-, (4S,6aR,11bS,12aS)-
chetoseminudin A
(4S,6aR,11bS,12aS)-4-(hydroxymethyl)-11b-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-14-methyl-6a,7,11b,12-tetrahydro-4,12a-
4,12a-(iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 6a,7,11b,12-tetrahydro-4-(hydroxymethyl)-11b-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-d
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502163/

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.897
Molar Refractivity: 191.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.18
ACD/KOC (pH 5.5): 1311.21
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.22
ACD/KOC (pH 7.4): 1311.61
Polar Surface Area: 265 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 93.0±7.0 dyne/cm
Molar Volume: 412.7±7.0 cm3

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