ChemSpider 2D Image | (3S,10E,18aS)-3-Isopropyl-2-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3,5,6,9,12,16,17,18,18a-decahydro-1H-pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadecine-1,4,7,14-tetrone | C26H35N3O7

(3S,10E,18aS)-3-Isopropyl-2-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3,5,6,9,12,16,17,18,18a-decahydro-1H-pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadecine-1,4,7,14-tetrone

  • Molecular FormulaC26H35N3O7
  • Average mass501.572 Da
  • Monoisotopic mass501.247498 Da
  • ChemSpider ID9447020
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,10E,18aS)-3-Isopropyl-2-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3,5,6,9,12,16,17,18,18a-decahydro-1H-pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadecin-1,4,7,14-tetron [German] [ACD/IUPAC Name]
(3S,10E,18aS)-3-Isopropyl-2-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3,5,6,9,12,16,17,18,18a-decahydro-1H-pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadecine-1,4,7,14-tetrone [ACD/IUPAC Name]
(3S,10E,18aS)-3-Isopropyl-2-[(1S)-1-(3-méthoxyphényl)éthyl]-2,3,5,6,9,12,16,17,18,18a-décahydro-1H-pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadécine-1,4,7,14-tétrone [French] [ACD/IUPAC Name]
1H,14H-Pyrrolo[1,2-c][1,12,3,6,9]dioxatriazacyclohexadecine-1,4,7,14-tetrone, 2,3,5,6,9,12,16,17,18,18a-decahydro-2-[(1S)-1-(3-methoxyphenyl)ethyl]-3-(1-methylethyl)-, (3S,10E,18aS)- [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: 756.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 411.0±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 136.53
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.53
Polar Surface Area: 114 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 399.7±5.0 cm3

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