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 (5E,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-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 (5E,9α,11α,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate

  • Molecular FormulaC47H88O16P2
  • Average mass971.140 Da
  • Monoisotopic mass970.554749 Da
  • ChemSpider ID128428468

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(18-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (5E,9α,11α,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-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-(5E,9α,11α,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
(5E,9α,11α,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dién-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-y le [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[(18-methyl-1-oxoeicosyl)oxy]propyl ester, (5E,9α,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: 969.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.0±6.0 kJ/mol
Flash Point: 539.9±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 252.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 10.05
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 5.52
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 276 Å2
Polarizability: 100.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 823.9±3.0 cm3

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