ChemSpider 2D Image | RUBIARBONONE A | C32H50O5

RUBIARBONONE A

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID8567216

  • 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)-6-Hydroxy-3a-(hydroxymethyl)-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrys en-1-yl acetate [ACD/IUPAC Name]
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-Hydroxy-3a-(hydroxymethyl)-3-isopropyl-5a,8,8,11a,13a-pentamethyl-9-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrys en-1-yl-acetat [German] [ACD/IUPAC Name]
9H-Cyclopenta[a]chrysen-9-one, 1-(acetyloxy)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(1-methylethyl)-, (1R,3S,3aR,5aS,5 bS,6S,7aR,11aS,13aR,13bR)- [ACD/Index Name]
Acétate de (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxyméthyl)-3-isopropyl-5a,8,8,11a,13a-pentaméthyl-9-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadécahydro-1H-cyclope nta[a]chrysén-1-yle [French] [ACD/IUPAC Name]
RUBIARBONONE A
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]c
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate
hrysen-1-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520367/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.1±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: 182.8±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: 5.65
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14217.52
ACD/KOC (pH 5.5): 32672.26
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14217.52
ACD/KOC (pH 7.4): 32672.26
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

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