ChemSpider 2D Image | (3S,6R,7S,10S,13S,16S,21aS)-16-Benzyl-3-[(2S)-2-butanyl]-10,13-diisopropyl-7,12-dimethyl-6-(4-pentyn-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H) -hexone | C40H58N4O8

(3S,6R,7S,10S,13S,16S,21aS)-16-Benzyl-3-[(2S)-2-butanyl]-10,13-diisopropyl-7,12-dimethyl-6-(4-pentyn-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H) -hexone

  • Molecular FormulaC40H58N4O8
  • Average mass722.911 Da
  • Monoisotopic mass722.425476 Da
  • ChemSpider ID10167280

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3S,6R,7S,10S,13S,16S,21aS)-16-Benzyl-3-[(2S)-2-butanyl]-10,13-diisopropyl-7,12-dimethyl-6-(4-pentin-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecin-1,4,8,11,14,17(7H,16H)- hexon [German] [ACD/IUPAC Name]
(3S,6R,7S,10S,13S,16S,21aS)-16-Benzyl-3-[(2S)-2-butanyl]-10,13-diisopropyl-7,12-dimethyl-6-(4-pentyn-1-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H) -hexone [ACD/IUPAC Name]
(3S,6R,7S,10S,13S,16S,21aS)-16-Benzyl-3-[(2S)-2-butanyl]-10,13-diisopropyl-7,12-diméthyl-6-(4-pentyn-1-yl)décahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatétraazacyclononadécine-1,4,8,11,14,17(7H,16H) -hexone [French] [ACD/IUPAC Name]
6H-Pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone, decahydro-7,12-dimethyl-10,13-bis(1-methylethyl)-3-[(1S)-1-methylpropyl]-6-(4-pentyn-1-yl)-16-(phenylmethyl )-, (3S,6R,7S,10S,13S,16S,21aS)- [ACD/Index Name]
(3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-di(propan-2-yl)decahydro-6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone
6H-pyrrolo[2,1-f][1,10,4,7,13,16]dioxatetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexone, decahydro-7,12-dimethyl-10,13-bis(1-methylethyl)-3-[(1S)-1-methylpropyl]-6-(4-pentyn-1-yl)-16-(phenylmethyl)-, (3S,6R,7S,10S,13S,16S,21aS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499965/
Trungapeptin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 953.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 530.5±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 196.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.87
ACD/KOC (pH 5.5): 1559.94
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.87
ACD/KOC (pH 7.4): 1559.94
Polar Surface Area: 151 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 614.8±5.0 cm3

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