ChemSpider 2D Image | 2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-cyclohexyl-N-methy lacetamide | C33H48N4O4

2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-cyclohexyl-N-methy lacetamide

  • Molecular FormulaC33H48N4O4
  • Average mass564.759 Da
  • Monoisotopic mass564.367554 Da
  • ChemSpider ID114967366

  • 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

2-[(3'R,8'E,10a'S,14a'R)-3'-Benzyl-2',5'-dioxo-1',2,2',3,3',4',5,5',6,7',10',10a',11',13',14',14a'-hexadecahydro-12'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecin]-12'-yl]-N-cyclohexyl-N-methy lacetamide [ACD/IUPAC Name]
Spiro[4H-pyran-4,6'(12'H)-pyrido[4,3-e][1,4]diazacyclododecine]-12'-acetamide, N-cyclohexyl-1',2,2',3,3',4',5,5',6,7',10',10'a,11',13',14',14'a-hexadecahydro-N-methyl-2',5'-dioxo-3'-(phenylmethyl)-, ( 3'R,8'E,10'aS,14'aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 802.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 439.2±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 160.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 21.05
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 80.98
ACD/KOC (pH 7.4): 690.88
Polar Surface Area: 91 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 474.2±5.0 cm3

Click to predict properties on the Chemicalize site


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