ChemSpider 2D Image | (6R,9S,13S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.0~1,11~.0~3,7~.0~7,11~.0~13,17~]nonadec-9-yl phenylacetate | C28H30O12

(6R,9S,13S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl phenylacetate

  • Molecular FormulaC28H30O12
  • Average mass558.531 Da
  • Monoisotopic mass558.173706 Da
  • ChemSpider ID34980739

  • defined stereocentres - 4 of 12 defined stereocentres

More details:

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

(6R,9S,13S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl phenylacetate [ACD/IUPAC Name]
(6R,9S,13S,17R)-6,12,17-Trihydroxy-16-methyl-8-(2-methyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-9-yl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, (1R,4bR,7aS,10S)-11-(1,1-dimethylethyl)octahydro-1,4b,8-trihydroxy-5-methyl-2,6,13-trioxo-6H-9,4a-(epoxymethano)-3aH,9H-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]fura n-10-yl ester [ACD/Index Name]
Phénylacétate de (6R,9S,13S,17R)-6,12,17-trihydroxy-16-méthyl-8-(2-méthyl-2-propanyl)-5,15,18-trioxo-2,4,14,19-tétraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadéc-9-yle [French] [ACD/IUPAC Name]
7&α
7&α;-OCOCH<sub>2</sub>Ph-GB
7&α;-OCOCH<sub>2</sub>Ph-ginkgolide B
-OCOCH2Ph-ginkgolide B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 842.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.2±3.0 kJ/mol
Flash Point: 282.8±27.8 °C
Index of Refraction: 1.661
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 158.24
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.29
ACD/KOC (pH 7.4): 158.15
Polar Surface Area: 175 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 351.9±5.0 cm3

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