ChemSpider 2D Image | 2-Methyl-2-propanyl [(3R,6S,9R,12R,17aS)-3-(1,4-cyclohexadien-1-yl)-9-(1H-indol-3-ylmethyl)-6-isobutyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl]ace tate | C38H50N6O7

2-Methyl-2-propanyl [(3R,6S,9R,12R,17aS)-3-(1,4-cyclohexadien-1-yl)-9-(1H-indol-3-ylmethyl)-6-isobutyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl]ace tate

  • Molecular FormulaC38H50N6O7
  • Average mass702.840 Da
  • Monoisotopic mass702.374084 Da
  • ChemSpider ID8898750

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(3R,6S,9R,12R,17aS)-3-(1,4-Cyclohexadién-1-yl)-9-(1H-indol-3-ylméthyl)-6-isobutyl-1,4,7,10,13-pentaoxohexadécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécin-12-yl]acétate de 2-méthyl-2-p ropanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3R,6S,9R,12R,17aS)-3-(1,4-cyclohexadien-1-yl)-9-(1H-indol-3-ylmethyl)-6-isobutyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl]ace tate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3R,6S,9R,12R,17aS)-3-(1,4-cyclohexadien-1-yl)-9-(1H-indol-3-ylmethyl)-6-isobutyl-1,4,7,10,13-pentaoxohexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-12-yl]ace tat [German] [ACD/IUPAC 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: 1029.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.7±3.0 kJ/mol
Flash Point: 576.2±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 191.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.69
ACD/KOC (pH 5.5): 355.15
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.69
ACD/KOC (pH 7.4): 355.15
Polar Surface Area: 179 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 546.5±5.0 cm3

Click to predict properties on the Chemicalize site


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