ChemSpider 2D Image | (1R,21S,22S,23R)-22-Hydroxy-11,23-dimethyl-24-oxa-20-azahexacyclo[19.3.1.0~2,19~.0~5,18~.0~7,16~.0~8,13~]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione | C25H21NO4

(1R,21S,22S,23R)-22-Hydroxy-11,23-dimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione

  • Molecular FormulaC25H21NO4
  • Average mass399.439 Da
  • Monoisotopic mass399.147064 Da
  • ChemSpider ID30659025

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,21S,22S,23R)-22-Hydroxy-11,23-dimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7,9,11,13,15,18-octaen-6,17-dion [German] [ACD/IUPAC Name]
(1R,21S,22S,23R)-22-Hydroxy-11,23-dimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione [ACD/IUPAC Name]
(1R,21S,22S,23R)-22-Hydroxy-11,23-diméthyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7,9,11,13,15,18-octaène-6,17-dione [French] [ACD/IUPAC Name]
2,6-Methano-2H-benz[5,6]anthra[2,1-c][1,5]oxazocine-9,16-dione, 1,3,4,6-tetrahydro-3-hydroxy-4,12-dimethyl-, (2S,3S,4R,6R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 361.5±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1668.92
ACD/KOC (pH 5.5): 7050.36
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1669.00
ACD/KOC (pH 7.4): 7050.69
Polar Surface Area: 76 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 294.6±3.0 cm3

Click to predict properties on the Chemicalize site


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