ChemSpider 2D Image | (3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)-4-(2-Carboxyethyl)-9-hydroxy-5-(2-hydroxy-2-propanyl)-4,7a,7b,12,12-pentamethyl-1-oxohexadecahydrobenzo[c]naphtho[2,1-e]oxepine-9a(1H)-carboxylic acid | C30H48O8

(3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)-4-(2-Carboxyethyl)-9-hydroxy-5-(2-hydroxy-2-propanyl)-4,7a,7b,12,12-pentamethyl-1-oxohexadecahydrobenzo[c]naphtho[2,1-e]oxepine-9a(1H)-carboxylic acid

  • Molecular FormulaC30H48O8
  • Average mass536.697 Da
  • Monoisotopic mass536.334900 Da
  • ChemSpider ID59005106

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)-4-(2-Carboxyethyl)-9-hydroxy-5-(2-hydroxy-2-propanyl)-4,7a,7b,12,12-pentamethyl-1-oxohexadecahydrobenzo[c]naphtho[2,1-e]oxepin-9a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)-4-(2-Carboxyethyl)-9-hydroxy-5-(2-hydroxy-2-propanyl)-4,7a,7b,12,12-pentamethyl-1-oxohexadecahydrobenzo[c]naphtho[2,1-e]oxepine-9a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)-4-(2-carboxyéthyl)-9-hydroxy-5-(2-hydroxy-2-propanyl)-4,7a,7b,12,12-pentaméthyl-1-oxohexadécahydrobenzo[c]naphto[2,1-e]oxépine-9a(1H)-carboxylique [French] [ACD/IUPAC Name]
Benzo[c]naphth[2,1-e]oxepin-4-propanoic acid, 9a-carboxyoctadecahydro-9-hydroxy-5-(1-hydroxy-1-methylethyl)-4,7a,7b,12,12-pentamethyl-1-oxo-, (3aR,4R,5R,7aR,7bR,9R,9aR,13aS,13bR)- [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: 704.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.9±6.0 kJ/mol
Flash Point: 223.5±26.4 °C
Index of Refraction: 1.530
Molar Refractivity: 140.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.58
ACD/KOC (pH 5.5): 30.90
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 453.9±3.0 cm3

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