ChemSpider 2D Image | 7-deacetyl-7-benzoylgedunin | C33H36O7

7-deacetyl-7-benzoylgedunin

  • Molecular FormulaC33H36O7
  • Average mass544.635 Da
  • Monoisotopic mass544.246094 Da
  • ChemSpider ID26335456

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aR,6R,6aS,6bR,7aS,10S,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl benzoate [ACD/IUPAC Name]
(4aR,6R,6aS,6bR,7aS,10S,10aS,12aR,12bR)-10-(3-Furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl-benzoat [German] [ACD/IUPAC Name]
7-deacetyl-7-benzoylgedunin
Benzoate de (4aR,6R,6aS,6bR,7aS,10S,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentaméthyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tétradécahydronaphto[2,1-f]oxiréno[d]isochromén-6-yle [French] [ACD/IUPAC Name]
Oxireno[c]phenanthro[1,2-d]pyran-3,8(4H,7aH)-dione, 6-(benzoyloxy)-10-(3-furanyl)-4a,5,6,6a,10,10a,11,12,12a,12b-decahydro-4,4,6a,10a,12b-pentamethyl-, (4aR,6R,6aS,6bR,7aS,10S,10aS,12aR,12bR)- [ACD/Index Name]
(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl benzoate
  • Miscellaneous

    • Chemical Class:

      A limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from <ital>Azadirachta indica</ital>, it exhibits cytotoxic activity against HL60 leukem ia cells. ChEBI CHEBI:67297
      A limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukem; ia cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67297
      A limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. ChEBI CHEBI:67297

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.7±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5250.09
ACD/KOC (pH 5.5): 16013.56
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5250.09
ACD/KOC (pH 7.4): 16013.56
Polar Surface Area: 95 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 418.8±5.0 cm3

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