ChemSpider 2D Image | arisugacin D | C29H36O8

arisugacin D

  • Molecular FormulaC29H36O8
  • Average mass512.591 Da
  • Monoisotopic mass512.241028 Da
  • ChemSpider ID9930850

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate [ACD/IUPAC Name]
(3R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
2H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-11-one, 3-(acetyloxy)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-, (3R,4aR,6aR,12aS,12bS)- [ACD/Index Name]
Acétate de (3R,4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-9-(4-méthoxyphényl)-4,4,6a,12b-tétraméthyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b]chromén-3-yle [French] [ACD/IUPAC Name]
arisugacin D
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2<element>H</element>,11<element>H</element>-benzo[<ital>f</ital>]pyrano[4,3-<ital>b</i tal>]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3<stereo>R</stereo>,4a<stereo>R</stereo>,6a<stereo>R</stereo>,12a<ster eo>S</stereo>,12b<stereo>S</stereo> steroisomer). Isolated from the culture broth of <ital>Penicillium</ital>, it acts as a selective inhibitor of acetylcholinesterase. ChEBI CHEBI:65438
      An organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at posit ions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinest erase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65438, CHEBI:65438

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 206.4±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 819.23
ACD/KOC (pH 5.5): 4236.60
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 819.23
ACD/KOC (pH 7.4): 4236.57
Polar Surface Area: 112 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 390.4±5.0 cm3

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