ChemSpider 2D Image | (4S,10S,16S,19S)-4-[(2R)-2-Butanyl]-19-isobutyl-16-{[(2-methyl-3-buten-2-yl)oxy]methyl}-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0~6,10~]tricosa-1(22),20(23)-diene-2,5,11,14,17-pentone | C30H46N6O6S

(4S,10S,16S,19S)-4-[(2R)-2-Butanyl]-19-isobutyl-16-{[(2-methyl-3-buten-2-yl)oxy]methyl}-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-diene-2,5,11,14,17-pentone

  • Molecular FormulaC30H46N6O6S
  • Average mass618.788 Da
  • Monoisotopic mass618.319946 Da
  • ChemSpider ID23328288

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,10S,16S,19S)-4-[(2R)-2-Butanyl]-19-isobutyl-16-{[(2-methyl-3-buten-2-yl)oxy]methyl}-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-dien-2,5,11,14,17-penton [German] [ACD/IUPAC Name]
(4S,10S,16S,19S)-4-[(2R)-2-Butanyl]-19-isobutyl-16-{[(2-methyl-3-buten-2-yl)oxy]methyl}-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-diene-2,5,11,14,17-pentone [ACD/IUPAC Name]
(4S,10S,16S,19S)-4-[(2R)-2-Butanyl]-19-isobutyl-16-{[(2-méthyl-3-butén-2-yl)oxy]méthyl}-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-diène-2,5,11,14,17-pentone [French] [ACD/IUPAC Name]
1H-13,10-Nitrilopyrrolo[2,1-l][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,7,14,17-pentone, 6-[[(1,1-dimethyl-2-propen-1-yl)oxy]methyl]-2,3,5,6,8,9,15,16,19,20,21,21a-dodecahydro-16-[(1R)-1-methylp ropyl]-9-(2-methylpropyl)-, (6S,9S,16S,21aS)- [ACD/Index Name]
(6S,9S,16S,21aS)-16-[(2R)-butan-2-yl]-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}-9-(2-methylpropyl)-2,3,5,6,8,9,15,16,19,20,21,21a-dodecahydro-1H-13,10-(azeno)pyrrolo[2,1-l][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,7,14,17-pentone
1H-13,10-nitrilopyrrolo[2,1-l][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,7,14,17-pentone, 6-[[(1,1-dimethyl-2-propen-1-yl)oxy]methyl]-2,3,5,6,8,9,15,16,19,20,21,21a-dodecahydro-16-[(1R)-1-methylpropyl]-9-(2-methylpropyl)-, (6S,9S,16S,21aS)-
mollamide C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 932.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 517.9±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 164.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 73.39
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 73.39
Polar Surface Area: 187 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 499.8±5.0 cm3

Click to predict properties on the Chemicalize site


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