ChemSpider 2D Image | Methyl (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-10-oxo-6-[(2R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]hexadecahydrodicyclopenta[a,f]naphthalene-2-carboxylate | C31H50O6

Methyl (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-10-oxo-6-[(2R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]hexadecahydrodicyclopenta[a,f]naphthalene-2-carboxylate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID24712676
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-Dihydroxy-1,1,3a,8a,8b-pentaméthyl-10-oxo-6-[(2R)-2,6,6-triméthyltétrahydro-2H-pyran-2-yl]hexadécahydrodicyclopenta[a,f]naphtalène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalene-2-carboxylic acid, hexadecahydro-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-10-oxo-6-[(2R)-tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl]-, methyl ester, (2R,3aR,3bR,5R,5aR,6S,8aR, 8bR,10aR)- [ACD/Index Name]
Methyl (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-10-oxo-6-[(2R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]hexadecahydrodicyclopenta[a,f]naphthalene-2-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-10-oxo-6-[(2R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]hexadecahydrodicyclopenta[a,f]naphthalin-2-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 574.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 174.3±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1361.75
ACD/KOC (pH 5.5): 6095.18
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1361.75
ACD/KOC (pH 7.4): 6095.15
Polar Surface Area: 93 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 464.1±3.0 cm3

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