ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-2-[(17-methyloctadecanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (5Z,9alpha,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate | C45H82O16P2

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(17-methyloctadecanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (5Z,9α,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate

  • Molecular FormulaC45H82O16P2
  • Average mass941.070 Da
  • Monoisotopic mass940.507813 Da
  • ChemSpider ID128428625

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(17-methyloctadecanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (5Z,9α,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(17-methyloctadecanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(5Z,9α,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
(5Z,9α,13E,15S)-9,15-Dihydroxy-11-oxoprosta-5,13-dién-1-oate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(17-méthyloctadecanoyl)oxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[(17-methyl-1-oxooctadecyl)oxy]propyl ester, (5Z,9α,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: 954.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 531.2±37.1 °C
Index of Refraction: 1.525
Molar Refractivity: 242.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 8.87
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 790.4±3.0 cm3

Click to predict properties on the Chemicalize site


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