ChemSpider 2D Image | Methyl (1R,2S,4aS,4bS,8aR,10S,10aS)-10-hydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylene-7,9-dioxotetradecahydro-1-phenanthrenecarboxylate (non-preferre d name) | C27H38O9

Methyl (1R,2S,4aS,4bS,8aR,10S,10aS)-10-hydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylene-7,9-dioxotetradecahydro-1-phenanthrenecarboxylate (non-preferre d name)

  • Molecular FormulaC27H38O9
  • Average mass506.585 Da
  • Monoisotopic mass506.251587 Da
  • ChemSpider ID78439136

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2S,4aS,4bS,8aR,10S,10aS)-10-Hydroxy-2-[(2S)-2-hydroxy-3-méthoxy-2-méthyl-3-oxopropanoyl]-2,4b,8,8,10a-pentaméthyl-3-méthylène-7,9-dioxotétradécahydro-1-phénanthrènecarboxylate de méthyle (non-pref erred name) [French] [ACD/IUPAC Name]
2-Phenanthrenepropanoic acid, tetradecahydro-α,10-dihydroxy-1-(methoxycarbonyl)-α,2,4b,8,8,10a-hexamethyl-3-methylene-β,7,9-trioxo-, methyl ester, (αS,1R,2S,4aS,4bS,8aR,10S,10aS)- [ACD/Index Name]
Methyl (1R,2S,4aS,4bS,8aR,10S,10aS)-10-hydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylene-7,9-dioxotetradecahydro-1-phenanthrenecarboxylate (non-preferre d name) [ACD/IUPAC Name]
Methyl-(1R,2S,4aS,4bS,8aR,10S,10aS)-10-hydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylen-7,9-dioxotetradecahydro-1-phenanthrencarboxylat (non-preferred n ame) [German] [ACD/IUPAC Name]
Asperterpene J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 194.0±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.38
ACD/KOC (pH 5.5): 1180.13
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.32
ACD/KOC (pH 7.4): 1179.67
Polar Surface Area: 144 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 404.9±5.0 cm3

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