ChemSpider 2D Image | (3'S,8'E,10a'S,14a'R)-3'-Benzyl-12'-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-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 | C36H43N5O5

(3'S,8'E,10a'S,14a'R)-3'-Benzyl-12'-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-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 FormulaC36H43N5O5
  • Average mass625.757 Da
  • Monoisotopic mass625.326416 Da
  • ChemSpider ID114752692

  • 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'S,8'E,10a'S,14a'R)-3'-Benzyl-12'-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-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'-[1-oxo-4-(4-oxo-3(4H)-quinazolinyl)butyl]-3'-(phenylmethyl )-, (3'S,8'E,10a'S,14a'R)- [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: 1.659
Molar Refractivity: 175.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.87
ACD/KOC (pH 5.5): 821.83
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.89
ACD/KOC (pH 7.4): 822.00
Polar Surface Area: 120 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 476.5±7.0 cm3

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