ChemSpider 2D Image | Phomoxanthone A | C38H38O16

Phomoxanthone A

  • Molecular FormulaC38H38O16
  • Average mass750.699 Da
  • Monoisotopic mass750.216003 Da
  • ChemSpider ID10213922
  • defined stereocentres - 6 of 6 defined stereocentres


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(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-Bis(acetoxymethyl)-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthen-5,5'-diyl-diacetat [German] [ACD/IUPAC Name]
(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-Bis(acetoxymethyl)-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthene-5,5'-diyl diacetate [ACD/IUPAC Name]
[5,5'-Bi-3H-xanthene]-9,9'(2H,2'H)-dione, 4,4'-bis(acetyloxy)-4a,4'a-bis[(acetyloxy)methyl]-4,4',4a,4'a-tetrahydro-1,1',8,8'-tetrahydroxy-3,3'-dimethyl-, (3R,3'R,4R,4'R,4aR,4a'R)- [ACD/Index Name]
Diacétate de (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis(acétoxyméthyl)-1,1',8,8'-tétrahydroxy-6,6'-diméthyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthène-5,5'-diyle [French] [ACD/IUPAC Name]
Phomoxanthone A
(5R*,5'R*,6R*,6'R*,10aR*,10a'R*)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthene-5,5'-diyl diacetate
(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthene-5,5'-diyl diacetate
359844-69-2 [RN]
rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate
  • Miscellaneous
    • Chemical Class:

      A member of the class of xanthones that is a dimer isolated from <ital>Phomopsis</ital>. It exhibits cytotoxic, antimalarial and antitubercular activities. ChEBI CHEBI:66749

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

Density: 1.5±0.1 g/cm3
Boiling Point: 885.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.8±3.0 kJ/mol
Flash Point: 272.2±27.8 °C
Index of Refraction: 1.659
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 458.29
ACD/KOC (pH 5.5): 995.99
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 239 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 487.7±5.0 cm3

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