ChemSpider 2D Image | (2S,5S,8S,11R)-11-Benzyl-8-isopropyl-4-{5-[(methylsulfanyl)methyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.1~2,5~]nonadeca-15(18),16-diene-6,9,12-trione | C29H35N7O5S

(2S,5S,8S,11R)-11-Benzyl-8-isopropyl-4-{5-[(methylsulfanyl)methyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

  • Molecular FormulaC29H35N7O5S
  • Average mass593.697 Da
  • Monoisotopic mass593.242065 Da
  • ChemSpider ID62729878

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5S,8S,11R)-11-Benzyl-8-isopropyl-4-{5-[(methylsulfanyl)methyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-dien-6,9,12-trion [German] [ACD/IUPAC Name]
(2S,5S,8S,11R)-11-Benzyl-8-isopropyl-4-{5-[(methylsulfanyl)methyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione [ACD/IUPAC Name]
(2S,5S,8S,11R)-11-Benzyl-8-isopropyl-4-{5-[(méthylsulfanyl)méthyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadéca-15(18),16-diène-6,9,12-trione [French] [ACD/IUPAC Name]
1,4,7,10,13,16,17-Heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione, 8-(1-methylethyl)-4-[[5-[(methylthio)methyl]-2-furanyl]carbonyl]-11-(phenylmethyl)-, (2S,5S,8S,11R)- [ACD/Index Name]
(2S,5S,8S,11R)-11-benzyl-8-isopropyl-4-{5-[(methylthio)methyl]-2-furoyl}-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 158.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.49
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 98.49
Polar Surface Area: 177 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 408.6±7.0 cm3

Click to predict properties on the Chemicalize site


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