ChemSpider 2D Image | (3S,6S,12S,17aR)-8-(1-Benzothiophen-3-ylcarbonyl)-6-benzyl-3-isopropyl-12-methyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C33H39N5O5S

(3S,6S,12S,17aR)-8-(1-Benzothiophen-3-ylcarbonyl)-6-benzyl-3-isopropyl-12-methyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID71343571

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,12S,17aR)-8-(1-Benzothiophen-3-ylcarbonyl)-6-benzyl-3-isopropyl-12-methyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,12S,17aR)-8-(1-Benzothiophen-3-ylcarbonyl)-6-benzyl-3-isopropyl-12-methyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,6S,12S,17aR)-8-(1-Benzothiophén-3-ylcarbonyl)-6-benzyl-3-isopropyl-12-méthyldodécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécine-1,4,10,13(5H)-tétrone [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone, 8-(benzo[b]thien-3-ylcarbonyl)dodecahydro-12-methyl-3-(1-methylethyl)-6-(phenylmethyl)-, (3S,6S,12S,17aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 956.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.4±3.0 kJ/mol
Flash Point: 532.1±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.37
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 138.37
Polar Surface Area: 156 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 466.2±5.0 cm3

Click to predict properties on the Chemicalize site


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