ChemSpider 2D Image | 1,3-Bis(nitrooxy)-2-propanyl (5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate | C23H36N2O11

1,3-Bis(nitrooxy)-2-propanyl (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate

  • Molecular FormulaC23H36N2O11
  • Average mass516.539 Da
  • Monoisotopic mass516.231934 Da
  • ChemSpider ID76963351

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5Z,11α,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dién-1-oate de 1,3-bis(nitrooxy)-2-propanyle [French] [ACD/IUPAC Name]
1,3-Bis(nitrooxy)-2-propanyl (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate [ACD/IUPAC Name]
1,3-Bis(nitrooxy)-2-propanyl-(5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, 2-(nitrooxy)-1-[(nitrooxy)methyl]ethyl ester, (5Z,11α,13E,15S)- [ACD/Index Name]
1,3-bis(nitrooxy)propan-2-yl (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate
nitroproston
prostaglandin E2 1,3-bis(nitrooxy)prop-2-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 344.7±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 759.36
ACD/KOC (pH 5.5): 4012.60
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 759.36
ACD/KOC (pH 7.4): 4012.60
Polar Surface Area: 194 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 403.9±3.0 cm3

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