ChemSpider 2D Image | Methyl (4aS,6aR,6bS,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d][1,2]oxazole-4a(2H)-carboxylate | C32H45NO4

Methyl (4aS,6aR,6bS,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d][1,2]oxazole-4a(2H)-carboxylate

  • Molecular FormulaC32H45NO4
  • Average mass507.704 Da
  • Monoisotopic mass507.334869 Da
  • ChemSpider ID44209008

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4aS,6aR,6bS,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-Heptaméthyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadécahydropicéno[2,3-d][1,2]oxazole-4a(2H)-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (4aS,6aR,6bS,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d][1,2]oxazole-4a(2H)-carboxylate [ACD/IUPAC Name]
Methyl-(4aS,6aR,6bS,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d][1,2]oxazol-4a(2H)-carboxylat [German] [ACD/IUPAC Name]
Piceno[2,3-d]isoxazole-4a(2H)-carboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydro-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-, methyl ester, (4aS,6aR,6bS,13aS,15aR,15bS)- [ACD/Index Name]
(4as,6ar,6bs,13as,15ar,15bs)-methyl 2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-octadecahydropiceno[2,3-d]isoxazole-4a-carboxylate
218600-52-3 [RN]
CS-13926
Oleana-2,9(11)-dieno[2,3-d]isoxazol-28-oic acid, 12-oxo-, methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 339277.28
ACD/KOC (pH 5.5): 316478.56
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 339277.28
ACD/KOC (pH 7.4): 316478.56
Polar Surface Area: 69 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 439.8±5.0 cm3

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