ChemSpider 2D Image | (10S,15S)-23-Isobutoxy-19-methyl-12-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.1~3,7~.0~10,15~]hexacosa-1(25),3(26),4,6,21,23-hexaene-17,20-dione | C31H35N7O5

(10S,15S)-23-Isobutoxy-19-methyl-12-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(25),3(26),4,6,21,23-hexaene-17,20-dione

  • Molecular FormulaC31H35N7O5
  • Average mass585.654 Da
  • Monoisotopic mass585.269958 Da
  • ChemSpider ID115278669

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-23-Isobutoxy-19-methyl-12-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(25),3(26),4,6,21,23-hexaen-17,20-dion [German] [ACD/IUPAC Name]
(10S,15S)-23-Isobutoxy-19-methyl-12-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(25),3(26),4,6,21,23-hexaene-17,20-dione [ACD/IUPAC Name]
(10S,15S)-23-Isobutoxy-19-méthyl-12-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,9-dioxa-12,16,19-triazatétracyclo[19.3.1.13,7.010,15]hexacosa-1(25),3(26),4,6,21,23-hexaène-17,20-dione [French] [ACD/IUPAC Name]
1H,17H-10,6:12,16-Dimethenopyrido[3,4-b][1,14,4,7]dioxadiazacycloeicosine-2,5-dione, 3,4,18a,19,20,21,22,22a-octahydro-4-methyl-8-(2-methylpropoxy)-20-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-, (18aS,22aS)- [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: 875.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 483.2±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 158.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 8.26
ACD/KOC (pH 5.5): 111.34
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.25
ACD/KOC (pH 7.4): 367.38
Polar Surface Area: 135 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 463.4±3.0 cm3

Click to predict properties on the Chemicalize site


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