ChemSpider 2D Image | (2R,6S)-14-Hydroxy-18-methoxy-4-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-16-oxa-4,7-diazatetracyclo[15.3.1.1~11,15~.0~2,6~]docosa-1(21),11(22),12,14,17,19-hexaen-8-one | C31H29N5O5

(2R,6S)-14-Hydroxy-18-methoxy-4-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

  • Molecular FormulaC31H29N5O5
  • Average mass551.593 Da
  • Monoisotopic mass551.216858 Da
  • ChemSpider ID107755542

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6S)-14-Hydroxy-18-methoxy-4-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-on [German] [ACD/IUPAC Name]
(2R,6S)-14-Hydroxy-18-methoxy-4-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one [ACD/IUPAC Name]
(2R,6S)-14-Hydroxy-18-méthoxy-4-{[4-méthyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-16-oxa-4,7-diazatétracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaén-8-one [French] [ACD/IUPAC Name]
9,5:11,15-Dimetheno-2H-pyrrolo[3,4-g][1,9]oxaazacycloheptadecin-2-one, 1,3,4,15a,16,17,18,18a-octahydro-8-hydroxy-12-methoxy-17-[[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl]-, (15aR,18aS)- [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: 775.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 422.5±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 150.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.01
ACD/KOC (pH 5.5): 180.78
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.92
ACD/KOC (pH 7.4): 179.19
Polar Surface Area: 127 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 424.3±3.0 cm3

Click to predict properties on the Chemicalize site


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