ChemSpider 2D Image | protubonine B | C21H25N3O5

protubonine B

  • Molecular FormulaC21H25N3O5
  • Average mass399.440 Da
  • Monoisotopic mass399.179413 Da
  • ChemSpider ID26632116
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,5aR,10bR,11aR)-6-Acetyl-3-isobutyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl acetate [ACD/IUPAC Name]
(3S,5aR,10bR,11aR)-6-Acetyl-3-isobutyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl-acetat [German] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-10b-(acetyloxy)-6,10b,11,11a-tetrahydro-3-(2-methylpropyl)-, (3S,5aR,10bR,11aR)- [ACD/Index Name]
Acétate de (3S,5aR,10bR,11aR)-6-acétyl-3-isobutyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yle [French] [ACD/IUPAC Name]
protubonine B
(3S,5aR,10bR,11aR)-6-acetyl-3-(2-methylpropyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl acetate
1279716-87-8 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68058
  • Miscellaneous
    • Chemical Class:

      An acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from <ital>Aspergillus</ital> species. ChEBI CHEBI:68058
      An acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68058

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.2±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 131.33
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.39
ACD/KOC (pH 7.4): 131.33
Polar Surface Area: 96 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 295.5±5.0 cm3

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