ChemSpider 2D Image | rubiarbonone C | C32H50O5

rubiarbonone C

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID23339563

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-Dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-oxo-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methy l acetate [ACD/IUPAC Name]
[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-Dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-oxo-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methy l-acetat [German] [ACD/IUPAC Name]
9H-Cyclopenta[a]chrysen-9-one, 3a-[(acetyloxy)methyl]-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5bS,6S, 7aR,11aS,13aR,13bR)- [ACD/Index Name]
Acétate de [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3-isopropyl-5a,8,8,11a,13a-pentaméthyl-9-oxo-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadécahydro-3aH-cyclopenta[a]chrysén- 3a-yl]méthyle [French] [ACD/IUPAC Name]
rubiarbonone C
[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]m
[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate
9H-cyclopenta[a]chrysen-9-one, 3a-[(acetyloxy)methyl]-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-
Ethyl acetate [ACD/IUPAC Name] [Wiki]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468043/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 182.7±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13725.70
ACD/KOC (pH 5.5): 31859.23
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13725.70
ACD/KOC (pH 7.4): 31859.23
Polar Surface Area: 84 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 451.2±5.0 cm3

Click to predict properties on the Chemicalize site


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