ChemSpider 2D Image | (2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)-2,4a,6a,6b,9,9,13a-Heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-c][1,2,5]oxadiazole-2-carboxylic acid | C30H42N2O4

(2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)-2,4a,6a,6b,9,9,13a-Heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-c][1,2,5]oxadiazole-2-carboxylic acid

  • Molecular FormulaC30H42N2O4
  • Average mass494.665 Da
  • Monoisotopic mass494.314453 Da
  • ChemSpider ID24742543

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)-2,4a,6a,6b,9,9,13a-Heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-c][1,2,5]oxadiazol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)-2,4a,6a,6b,9,9,13a-Heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[2,3-c][1,2,5]oxadiazole-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)-2,4a,6a,6b,9,9,13a-heptaméthyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadécahydropicéno[2,3-c][1,2,5]oxadiazole-2-carboxylique [French] [ACD/IUPAC Name]
Piceno[2,3-c][1,2,5]oxadiazole-2-carboxylic acid, 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydro-2,4a,6a,6b,9,9,13a-heptamethyl-14-oxo-, (2S,4aS,6aS,6bR,8aR,13aS,13bR,15bR)- [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: 591.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.6±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 11728.35
ACD/KOC (pH 5.5): 16376.98
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 186.26
ACD/KOC (pH 7.4): 260.09
Polar Surface Area: 93 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 407.9±5.0 cm3

Click to predict properties on the Chemicalize site


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