ChemSpider 2D Image | Methyl (8beta,11alpha,13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate | C22H38O5

Methyl (8β,11α,13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate

  • Molecular FormulaC22H38O5
  • Average mass382.534 Da
  • Monoisotopic mass382.271912 Da
  • ChemSpider ID35294498

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(8β,11α,13E)-11,16-Dihydroxy-16-méthyl-9-oxoprost-13-én-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (8β,11α,13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate [ACD/IUPAC Name]
Methyl-(8β,11α,13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, methyl ester, (8β,11α,13E)- [ACD/Index Name]
[1256643-55-6] [RN]
1256643-55-6 [RN]
1788085-78-8 [RN]
8-iso Misoprostol
methyl 7-[(1S,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
MFCD05863935

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 160.4±22.2 °C
Index of Refraction: 1.525
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.04
ACD/KOC (pH 5.5): 1443.58
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.04
ACD/KOC (pH 7.4): 1443.58
Polar Surface Area: 84 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 354.8±3.0 cm3

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