ChemSpider 2D Image | 4-{[(4aS,6aS,12aS)-8-(4-Acetoxybutyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name) | C32H48O7

4-{[(4aS,6aS,12aS)-8-(4-Acetoxybutyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID17462819

  • defined stereocentres - 3 of 9 defined stereocentres

More details:

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

4-{[(4aS,6aS,12aS)-8-(4-Acetoxybutyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name) [ACD/IUPAC Name]
4-{[(4aS,6aS,12aS)-8-(4-Acetoxybutyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-4-oxobutansäure (non-preferred nam e) [German] [ACD/IUPAC Name]
Acide 4-{[(4aS,6aS,12aS)-8-(4-acétoxybutyl)-4a,6a,7-triméthyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadécahydro-1H-naphto[2',1':4,5]indéno[2,1-b]furan-2-yl]oxy}-4-oxobutanoïque (non-preferre d name) [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: 650.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 201.6±20.8 °C
Index of Refraction: 1.548
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 7622.74
ACD/KOC (pH 5.5): 10005.18
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 121.49
ACD/KOC (pH 7.4): 159.46
Polar Surface Area: 99 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 461.3±5.0 cm3

Click to predict properties on the Chemicalize site


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