ChemSpider 2D Image | Methyl (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetoxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate | C30H40O10

Methyl (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetoxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate

  • Molecular FormulaC30H40O10
  • Average mass560.633 Da
  • Monoisotopic mass560.262146 Da
  • ChemSpider ID9860225

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-Diacétoxy-2,4b,7,7,10a,12a-hexaméthyl-12-méthylène-1,4,8-trioxohexadécahydro-2H-naphto[1,2-h]isochromène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Phenanthro[1,2-c]pyran-2-carboxylic acid, 5,6-bis(acetyloxy)hexadecahydro-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxo-, methyl ester, (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)- [ACD/Index Name]
Methyl (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetoxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromene-2-carboxylate [ACD/IUPAC Name]
Methyl-(2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetoxy-2,4b,7,7,10a,12a-hexamethyl-12-methylen-1,4,8-trioxohexadecahydro-2H-naphtho[1,2-h]isochromen-2-carboxylat [German] [ACD/IUPAC Name]
penisimplicin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 264.2±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.00
ACD/KOC (pH 5.5): 1847.72
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.00
ACD/KOC (pH 7.4): 1847.72
Polar Surface Area: 139 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 449.1±5.0 cm3

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