ChemSpider 2D Image | 4-({(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-4a-[(Benzyloxy)carbonyl]-2,2,6a,6b,9,13a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,2]oxazol-9-yl}methoxy)-4-oxobut anoic acid | C42H55NO7

4-({(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-4a-[(Benzyloxy)carbonyl]-2,2,6a,6b,9,13a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,2]oxazol-9-yl}methoxy)-4-oxobut anoic acid

  • Molecular FormulaC42H55NO7
  • Average mass685.889 Da
  • Monoisotopic mass685.397827 Da
  • ChemSpider ID129234000

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-({(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-4a-[(Benzyloxy)carbonyl]-2,2,6a,6b,9,13a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,2]oxazol-9-yl}methoxy)-4-oxobut anoic acid [ACD/IUPAC Name]
4-({(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-4a-[(Benzyloxy)carbonyl]-2,2,6a,6b,9,13a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-d][1,2]oxazol-9-yl}methoxy)-4-oxobut ansäure [German] [ACD/IUPAC Name]
Acide 4-({(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-4a-[(benzyloxy)carbonyl]-2,2,6a,6b,9,13a-hexaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadécahydropicéno[2,3-d][1,2]oxazol-9-yl}méthoxy)-4- oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[[(4aS,6aS,6bR,8aR,9R,13aR,13bR,15bS)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydro-2,2,6a,6b,9,13a-hexamethyl-4a-[(phenylmethoxy)carbonyl]piceno[2,3-d]isoxazol-9 -yl]methyl] ester [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: 752.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 408.7±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 189.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.36
ACD/LogD (pH 5.5): 8.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 472150.41
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 27005.24
ACD/KOC (pH 7.4): 7550.38
Polar Surface Area: 116 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 561.8±5.0 cm3

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