ChemSpider 2D Image | [(4R,12R,13S,14R,19S,21R)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10~.0~13,19~]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name) | C21H21N3O7

[(4R,12R,13S,14R,19S,21R)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name)

  • Molecular FormulaC21H21N3O7
  • Average mass427.407 Da
  • Monoisotopic mass427.137939 Da
  • ChemSpider ID110092401

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(4R,12R,13S,14R,19S,21R)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name) [ACD/IUPAC Name]
[(4R,12R,13S,14R,19S,21R)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide [(4R,12R,13S,14R,19S,21R)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trién-14-yl]acétique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 111.0±6.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.710
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 263.4±5.0 cm3

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