ChemSpider 2D Image | (12'R)-17'-[(5-Ethyl-1,3-oxazol-4-yl)carbonyl]-12'-isobutyl-21',22'-dimethoxy-4',8',11',14',17'-pentaazaspiro[cyclopropane-1,9'-tricyclo[17.3.1.1~2,6~]tetracosane]-1'(23'),2'(24'),3',5',19',21'-hexaen e-7',10',13'-trione | C33H40N6O7

(12'R)-17'-[(5-Ethyl-1,3-oxazol-4-yl)carbonyl]-12'-isobutyl-21',22'-dimethoxy-4',8',11',14',17'-pentaazaspiro[cyclopropane-1,9'-tricyclo[17.3.1.12,6]tetracosane]-1'(23'),2'(24'),3',5',19',21'-hexaen e-7',10',13'-trione

  • Molecular FormulaC33H40N6O7
  • Average mass632.707 Da
  • Monoisotopic mass632.295837 Da
  • ChemSpider ID71270625

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(12'R)-17'-[(5-Ethyl-1,3-oxazol-4-yl)carbonyl]-12'-isobutyl-21',22'-dimethoxy-4',8',11',14',17'-pentaazaspiro[cyclopropane-1,9'-tricyclo[17.3.1.12,6]tetracosane]-1'(23'),2'(24'),3',5',19',21'-hexaen 
e-7',10',13'-trione [ACD/IUPAC Name]
Spiro[cyclopropane-1,9'-[4,8,11,14,17]pentaazatricyclo[17.3.1.12,6]tetracosa[1(23),2,4,6(24),19,21]hexaene]-7',10',13'-trione, 17'-[(5-ethyl-4-oxazolyl)carbonyl]-21',22'-dimethoxy-12'-(2-methylpropy l)-, (12'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: 982.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.4±3.0 kJ/mol
Flash Point: 547.8±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 166.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 64.50
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 59.74
Polar Surface Area: 165 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 474.9±5.0 cm3

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