ChemSpider 2D Image | (3'R,8'E,10a'R,14a'S)-3'-Benzyl-12'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoyl]-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]diazacyclodod ecine]-2',5'-dione | C31H42N6O4

(3'R,8'E,10a'R,14a'S)-3'-Benzyl-12'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoyl]-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]diazacyclodod ecine]-2',5'-dione

  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID80827687

  • 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'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoyl]-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]diazacyclodod ecine]-2',5'-dione [ACD/IUPAC Name]
Spiro[4H-pyran-4,6'(1'H)-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione, 12'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-oxopropyl]-2,3,3',4',5,6,7',10',10'a,11',12',13',14',14'a-tetradecahydro-3'-(p henylmethyl)-, (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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 156.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.32
ACD/KOC (pH 5.5): 286.74
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.06
ACD/KOC (pH 7.4): 297.70
Polar Surface Area: 118 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 430.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement