ChemSpider 2D Image | protubonine A | C19H23N3O4

protubonine A

  • Molecular FormulaC19H23N3O4
  • Average mass357.404 Da
  • Monoisotopic mass357.168854 Da
  • ChemSpider ID26630287
  • 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-10b-hydroxy-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3S,5aR,10bR,11aR)-6-Acetyl-10b-hydroxy-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3S,5aR,10bR,11aR)-6-Acétyl-10b-hydroxy-3-isobutyl-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-, (3S,5aR,10bR,11aR)- [ACD/Index Name]
protubonine A
(3S,5aR,10bR,11aR)-6-acetyl-10b-hydroxy-3-(2-methylpropyl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
1280192-24-6 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68057
  • Miscellaneous
    • Chemical Class:

      An organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-<element>H</element>-pyrazino[1',2':1,5]pyrrolo[2,3-<ital>b</ital>]indole-,4(3<element>H</element>,5a<element>H</element>)-dione s ubstituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in <ital>Aspergillus</ital> species. ChEBI CHEBI:68057
      An organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione s; ubstituted by an acetyl group at position 6, a hydroxy group at posi tion 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68057

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.24
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.24
Polar Surface Area: 90 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 257.6±5.0 cm3

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