ChemSpider 2D Image | berkeleyone B | C26H34O7

berkeleyone B

  • Molecular FormulaC26H34O7
  • Average mass458.544 Da
  • Monoisotopic mass458.230438 Da
  • ChemSpider ID28485233

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,11S,12S,14R,16S)-16-Hydroxy-2,6,6,11,14,16-hexaméthyl-18-méthylène-8,15,17-trioxo-7-oxatétracyclo[12.3.1.02,12.05,11]octadéc-4-ène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1334495-42-9 [RN]
8,12-Methanocycloocta[3,4]benz[1,2-c]oxepin-8(5H)-carboxylic acid, 1,2,3,7,7a,9,10,11,12,13,13a,13b-dodecahydro-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxo-, methyl ester, (7aS,8 R,10S,12R,13aS,13bS)- [ACD/Index Name]
8,12-Methanocycloocta[g][2]benzoxepin-8(5H)-carboxylic acid, 1,2,3,7,7a,9,10,11,12,13,13a,13b-dodecahydro-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxo-, methyl ester, (7aS,8R,10S,12R,13aS,13bS)-
berkeleyone B
Methyl (1R,2S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylen-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-en-1-carboxylat [German] [ACD/IUPAC Name]
rel-methyl (7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxo-1,2,3,7,7a,9,10,11,12,13,13a,13b-dodecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5
rel-methyl (7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxo-1,2,3,7,7a,9,10,11,12,13,13a,13b-dodecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5H)-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: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 196.5±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.28
ACD/KOC (pH 5.5): 3140.75
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.58
ACD/KOC (pH 7.4): 3136.66
Polar Surface Area: 107 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 367.7±5.0 cm3

Click to predict properties on the Chemicalize site


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