ChemSpider 2D Image | (2Z)-5-{[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-2-Butanyl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl]oxy}-3-methyl-5-oxo-2-pentenoic acid | C25H38O7

(2Z)-5-{[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-2-Butanyl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl]oxy}-3-methyl-5-oxo-2-pentenoic acid

  • Molecular FormulaC25H38O7
  • Average mass450.565 Da
  • Monoisotopic mass450.261749 Da
  • ChemSpider ID35516997

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2Z)-5-{[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-2-Butanyl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl]oxy}-3-methyl-5-oxo-2-pentenoic acid [ACD/IUPAC Name]
(2Z)-5-{[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-2-Butanyl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalinyl]oxy}-3-methyl-5-oxo-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenedioic acid, 3-methyl-, 5-[(1S,2R,4R,4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-octahydro-1-hydroxy-5-(3-hydroxy-1-oxopropyl)-4,5-dimethyl-6-[(1R)-1-methylpropyl]-2-naphthalenyl] ester, (2Z)- [ACD/Index Name]
Acide (2Z)-5-{[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-2-butanyl]-1-hydroxy-5-(3-hydroxypropanoyl)-4,5-diméthyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphtalényl]oxy}-3-méthyl-5-oxo-2-penténoïque [French] [ACD/IUPAC 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: 623.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 204.3±25.0 °C
Index of Refraction: 1.542
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 118.46
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.87
Polar Surface Area: 121 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 380.7±5.0 cm3

Click to predict properties on the Chemicalize site


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