ChemSpider 2D Image | (1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-Heptamethyl-11-phenyl-27-oxa-11,12-diazaheptacyclo[20.3.2.0~1,21~.0~4,20~.0~5,17~.0~8,16~.0~10,14~]heptacosa-10(14),12-diene | C37H52N2O

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-Heptamethyl-11-phenyl-27-oxa-11,12-diazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene

  • Molecular FormulaC37H52N2O
  • Average mass540.822 Da
  • Monoisotopic mass540.407959 Da
  • ChemSpider ID28509694

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-Heptamethyl-11-phenyl-27-oxa-11,12-diazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-dien [German] [ACD/IUPAC Name]
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-Heptamethyl-11-phenyl-27-oxa-11,12-diazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene [ACD/IUPAC Name]
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-Heptaméthyl-11-phényl-27-oxa-11,12-diazaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diène [French] [ACD/IUPAC Name]
1,4a-(Epoxymethano)-4aH-chryseno[1,2-f]indazole, 1,2,3,4,5,6,6a,6b,7,8,8a,9,10,13,13a,13b,14,15,15a,15b-eicosahydro-2,2,6a,6b,9,9,13a-heptamethyl-10-phenyl-, (1R,4aR,6aR,6bR,8aR,13aR,13bR,15aR,15bR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 611.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 163.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 11.38
ACD/LogD (pH 5.5): 10.62
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 27 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 447.3±7.0 cm3

Click to predict properties on the Chemicalize site


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