ChemSpider 2D Image | (3S,6S,12S,17aR)-6-Benzyl-3-isopropyl-12-methyl-8-(tetrahydro-2-thiophenylacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C30H43N5O5S

(3S,6S,12S,17aR)-6-Benzyl-3-isopropyl-12-methyl-8-(tetrahydro-2-thiophenylacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC30H43N5O5S
  • Average mass585.758 Da
  • Monoisotopic mass585.298462 Da
  • ChemSpider ID114561073

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,6S,12S,17aR)-6-Benzyl-3-isopropyl-12-methyl-8-(tetrahydro-2-thiophenylacetyl)dodecahydro-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)-6-Benzyl-3-isopropyl-12-methyl-8-(tetrahydro-2-thiophenylacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,6S,12S,17aR)-6-Benzyl-3-isopropyl-12-méthyl-8-[2-(tétrahydro-2-thiophényl)acétyl]dodécahydro-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, dodecahydro-12-methyl-3-(1-methylethyl)-6-(phenylmethyl)-8-[2-(tetrahydro-2-thienyl)acetyl]-, (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: 930.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 516.2±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 158.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.27
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.27
Polar Surface Area: 153 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 461.0±5.0 cm3

Click to predict properties on the Chemicalize site


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