ChemSpider 2D Image | TREPROSTINIL HEXADECYL ESTER | C39H66O5

TREPROSTINIL HEXADECYL ESTER

  • Molecular FormulaC39H66O5
  • Average mass614.938 Da
  • Monoisotopic mass614.491028 Da
  • ChemSpider ID34987897

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

({(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalén-5-yl}oxy)acétate d'hexadécyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-, hexadecyl ester [ACD/Index Name]
Hexadecyl ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate [ACD/IUPAC Name]
Hexadecyl-({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalin-5-yl}oxy)acetat [German] [ACD/IUPAC Name]
TREPROSTINIL HEXADECYL ESTER
1706528-83-7 [RN]
hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
Treprostinil palmitil

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

8GJK87S89F [DBID]
UNII:8GJK87S89F [DBID]
UNII-8GJK87S89F [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 705.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 204.5±26.4 °C
Index of Refraction: 1.510
Molar Refractivity: 182.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 2
ACD/LogP: 12.44
ACD/LogD (pH 5.5): 12.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 76 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 610.1±3.0 cm3

Click to predict properties on the Chemicalize site


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