ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-2-[(18-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate | C47H88O16P2

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(18-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate

  • Molecular FormulaC47H88O16P2
  • Average mass971.140 Da
  • Monoisotopic mass970.554749 Da
  • ChemSpider ID128428474

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(11α,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-én-1-oate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(18-méthylicosanoyl)oxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(18-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(18-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[(18-methyl-1-oxoeicosyl)oxy]propyl ester, (11α,13E,15S)- [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: 967.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.9±6.0 kJ/mol
Flash Point: 539.2±37.1 °C
Index of Refraction: 1.518
Molar Refractivity: 251.3±0.3 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 10.06
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 5.80
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 273 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 829.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement