ChemSpider 2D Image | [(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-10-Acetyl-1-isopropenyl-5a,5b,8,8,12a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]chryseno[2,3-d][1,2,3]triazol -3a(1H)-yl]methyl acetate | C34H51N3O3

[(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-10-Acetyl-1-isopropenyl-5a,5b,8,8,12a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]chryseno[2,3-d][1,2,3]triazol -3a(1H)-yl]methyl acetate

  • Molecular FormulaC34H51N3O3
  • Average mass549.787 Da
  • Monoisotopic mass549.393066 Da
  • ChemSpider ID76822785

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-10-Acetyl-1-isopropenyl-5a,5b,8,8,12a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]chryseno[2,3-d][1,2,3]triazol -3a(1H)-yl]methyl acetate [ACD/IUPAC Name]
[(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-10-Acetyl-1-isopropenyl-5a,5b,8,8,12a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]chryseno[2,3-d][1,2,3]triazol -3a(1H)-yl]methyl-acetat [German] [ACD/IUPAC Name]
Acétate de [(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-10-acétyl-1-isopropényl-5a,5b,8,8,12a-pentaméthyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadécahydrocyclopenta[7,8]chryséno[2,3-d][1, 2,3]triazol-3a(1H)-yl]méthyle [French] [ACD/IUPAC Name]
Ethanone, 1-[(1R,3aS,5aR,5bR,7aR,12aR,12bR,14aR,14bR)-3a-[(acetyloxy)methyl]-2,3,3a,4,5,5a,5b,6,7,7a,8,12,12a,12b,13,14,14a,14b-octadecahydro-5a,5b,8,8,12a-pentamethyl-1-(1-methylethenyl)cyclopenta[7, 8]chryseno[2,3-d][1,2,3]triazol-10(1H)-yl]- [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: 609.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 158.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.56
ACD/LogD (pH 5.5): 9.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4204468.50
ACD/LogD (pH 7.4): 9.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4204478.00
Polar Surface Area: 74 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 448.2±7.0 cm3

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