ChemSpider 2D Image | (3S,6S,12S,17aR)-6-Benzyl-3-isopropyl-12-methyl-8-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C29H40N6O7

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

  • Molecular FormulaC29H40N6O7
  • Average mass584.664 Da
  • Monoisotopic mass584.295837 Da
  • ChemSpider ID70956163

  • defined stereocentres - 4 of 4 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-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]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-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]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-(2-oxo-1,3-oxazolidin-3-yl)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)-8-[2-(2-oxo-3-oxazolidinyl)acetyl]-6-(phenylmethyl)-, (3S,6S,12S,17aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 996.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.6±3.0 kJ/mol
Flash Point: 556.7±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.67
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.67
Polar Surface Area: 157 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

Click to predict properties on the Chemicalize site


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