ChemSpider 2D Image | (3'R,8'E,10a'S,14a'S)-3'-Isobutyl-1-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-1',3',4',7',10',10a',11',13',14',14a'-decahydrospiro[piperidine-4,6'-pyrano[4,3-e][1,4]diazacyclododecine]-2',5'-dione | C33H45N5O5

(3'R,8'E,10a'S,14a'S)-3'-Isobutyl-1-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-1',3',4',7',10',10a',11',13',14',14a'-decahydrospiro[piperidine-4,6'-pyrano[4,3-e][1,4]diazacyclododecine]-2',5'-dione

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID113604687

  • 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'S,14a'S)-3'-Isobutyl-1-[4-(4-oxo-3(4H)-quinazolinyl)butanoyl]-1',3',4',7',10',10a',11',13',14',14a'-decahydrospiro[piperidine-4,6'-pyrano[4,3-e][1,4]diazacyclododecine]-2',5'-dione [ACD/IUPAC Name]
Spiro[piperidine-4,6'-[6H]pyrano[4,3-e][1,4]diazacyclododecine]-2',5'-dione, 1',3',4',7',10',10'a,11',13',14',14'a-decahydro-3'-(2-methylpropyl)-1-[1-oxo-4-(4-oxo-3(4H)-quinazolinyl)butyl]-, (3'R,8'E, 10a'S,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: 1.640
Molar Refractivity: 163.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.89
ACD/KOC (pH 5.5): 555.04
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.90
ACD/KOC (pH 7.4): 555.16
Polar Surface Area: 120 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 455.2±7.0 cm3

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