ChemSpider 2D Image | Lycernuic ketone B | C31H48O6

Lycernuic ketone B

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID9191927

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxyméthyl)-4,6a,10,13a,15b-pentaméthyl-9-oxo-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphto[2',1': 4,5]cyclohepta[1,2-a]naphtalène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylic acid, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-3,11-dihydroxy-10-(hydroxymethyl)-4,6a,10,13a,15b-pentamethyl-9-oxo-, m ethyl ester, (3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)- [ACD/Index Name]
Lycernuic ketone B
Methyl (3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-10-(hydroxymethyl)-4,6a,10,13a,15b-pentamethyl-9-oxo-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalene-4-carboxylate [ACD/IUPAC Name]
Methyl-(3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-10-(hydroxymethyl)-4,6a,10,13a,15b-pentamethyl-9-oxo-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalin-4-carboxylat [German] [ACD/IUPAC Name]
1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylic acid, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-3,11-dihydroxy-10-(hydroxymethyl)-4,6a,10,13a,15b-pentamethyl-9-oxo-, methyl ester, (3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-
3α,21β,29-trihydroxy-16-oxoserrat-14-en-24-methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508470/
methyl (3R,4R,4aR,6aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-10-(hydroxymethyl)-4,6a,10,13a,15b-pentamethyl-9-oxo-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylate
methyl (3S,6R,7R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 198.9±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2013.43
ACD/KOC (pH 5.5): 8064.08
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2013.43
ACD/KOC (pH 7.4): 8064.08
Polar Surface Area: 104 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 431.8±5.0 cm3

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