ChemSpider 2D Image | (3'R,8'E,10a'R,14a'S)-3'-Benzyl-12'-[(2-methoxyphenoxy)acetyl]-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione | C33H41N3O6

(3'R,8'E,10a'R,14a'S)-3'-Benzyl-12'-[(2-methoxyphenoxy)acetyl]-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione

  • Molecular FormulaC33H41N3O6
  • Average mass575.695 Da
  • Monoisotopic mass575.299561 Da
  • ChemSpider ID80827702

  • 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

(3'R,8'E,10a'R,14a'S)-3'-Benzyl-12'-[(2-methoxyphenoxy)acetyl]-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione [ACD/IUPAC Name]
Spiro[4H-pyran-4,6'(1'H)-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione, 2,3,3',4',5,6,7',10',10'a,11',12',13',14',14'a-tetradecahydro-12'-[2-(2-methoxyphenoxy)acetyl]-3'-(phenylmethyl)-, (3'R,8'E, 10a'R,14a'S)- [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: 844.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 464.7±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.52
ACD/KOC (pH 5.5): 687.07
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.52
ACD/KOC (pH 7.4): 687.07
Polar Surface Area: 106 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 459.4±5.0 cm3

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