ChemSpider 2D Image | (2S,3R)-2-Acetoxytetrahydro-2H-pyran-3-yl (5Z,9alpha,11alpha,13E,15S)-11-acetoxy-9,15-dihydroxyprosta-5,13-dien-1-oate | C29H46O9

(2S,3R)-2-Acetoxytetrahydro-2H-pyran-3-yl (5Z,9α,11α,13E,15S)-11-acetoxy-9,15-dihydroxyprosta-5,13-dien-1-oate

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID20574379

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3R)-2-Acetoxytetrahydro-2H-pyran-3-yl (5Z,9α,11α,13E,15S)-11-acetoxy-9,15-dihydroxyprosta-5,13-dien-1-oate [ACD/IUPAC Name]
(2S,3R)-2-Acetoxytetrahydro-2H-pyran-3-yl-(5Z,9α,11α,13E,15S)-11-acetoxy-9,15-dihydroxyprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-11-Acétoxy-9,15-dihydroxyprosta-5,13-dién-1-oate de (2S,3R)-2-acétoxytétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 11-(acetyloxy)-9,15-dihydroxy-, (2S,3R)-2-(acetyloxy)tetrahydro-2H-pyran-3-yl ester, (5Z,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: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 194.4±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 142.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 572.02
ACD/KOC (pH 5.5): 3276.11
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 572.02
ACD/KOC (pH 7.4): 3276.11
Polar Surface Area: 129 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 465.5±5.0 cm3

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