Found 1 result

Search term: 78439689 (Found by CSID)
ChemSpider 2D Image | Methyl {(1S,3S,4S)-4,6-dihydroxy-8-[(3aS,5S)-10-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isoch romen-3-yl}acetate | C33H26O13

Methyl {(1S,3S,4S)-4,6-dihydroxy-8-[(3aS,5S)-10-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isoch romen-3-yl}acetate

  • Molecular FormulaC33H26O13
  • Average mass630.552 Da
  • Monoisotopic mass630.137329 Da
  • ChemSpider ID78439689

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

{(1S,3S,4S)-4,6-Dihydroxy-8-[(3aS,5S)-10-hydroxy-5-méthyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromén-8-yl]-1-méthyl-5,10-dioxo-3,4,5,10-tétrahydro-1H-benzo[g]isochromén-3 -yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-3-acetic acid, 8-[(3aS,5S)-3,3a,5,6,11,11b-hexahydro-10-hydroxy-5-methyl-2,6,11-trioxo-2H-furo[3,2-b]naphtho[2,3-d]pyran-8-yl]-3,4,5,10-tetrahydro-4,6-dihydroxy-1-methyl-5,10-di oxo-, methyl ester, (1S,3S,4S)- [ACD/Index Name]
Methyl {(1S,3S,4S)-4,6-dihydroxy-8-[(3aS,5S)-10-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isoch romen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(1S,3S,4S)-4,6-dihydroxy-8-[(3aS,5S)-10-hydroxy-5-methyl-2,6,11-trioxo-3,3a,5,6,11,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isoch romen-3-yl}acetat [German] [ACD/IUPAC Name]
GTRI-BB

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1007.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.1±3.0 kJ/mol
Flash Point: 329.9±27.8 °C
Index of Refraction: 1.715
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 485.19
ACD/KOC (pH 5.5): 2416.62
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 6.17
Polar Surface Area: 200 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 90.2±5.0 dyne/cm
Molar Volume: 380.3±5.0 cm3

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