ChemSpider 2D Image | (1S,3R,11R,14S)-14-(Hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0~1,12~.0~3,11~.0~4,9~]nonadeca-4,6,8-triene-13,18-dione | C23H20N4O3S3

(1S,3R,11R,14S)-14-(Hydroxymethyl)-3-(1H-indol-3-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

  • Molecular FormulaC23H20N4O3S3
  • Average mass496.625 Da
  • Monoisotopic mass496.069763 Da
  • ChemSpider ID28647688

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,11R,14S)-14-(Hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-13,18-dion [German] [ACD/IUPAC Name]
(1S,3R,11R,14S)-14-(Hydroxymethyl)-3-(1H-indol-3-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 [ACD/IUPAC Name]
(1S,3R,11R,14S)-14-(Hydroxyméthyl)-3-(1H-indol-3-yl)-19-méthyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadéca-4,6,8-triène-13,18-dione [French] [ACD/IUPAC 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-(1H-indol-3-yl)-14-methyl-, (4S,6aR,11bR,12aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 861.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.5±37.1 °C
Index of Refraction: 1.892
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.80
ACD/KOC (pH 5.5): 511.97
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.84
ACD/KOC (pH 7.4): 512.53
Polar Surface Area: 165 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 110.3±5.0 dyne/cm
Molar Volume: 289.1±5.0 cm3

Click to predict properties on the Chemicalize site


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