ChemSpider 2D Image | Protostemotinine | C23H29NO6

Protostemotinine

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID24534162

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(3S,11S,11aS)-3'-Methoxy-4',9-dimethyl-3-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione [ACD/IUPAC Name]
(3S,11S,11aS)-3'-Methoxy-4',9-dimethyl-3-[(2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl]-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
169534-85-4 [RN]
Protostemotinine
Spiro[1H-cyclopenta[b]pyrrolo[1,2-a]azepine-11(10H),2'(5'H)-furan]-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-3-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,11S,11aS)- [ACD/Index Name]
(±)-maistemonine
(1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
(3S,11S,11aS)-3'-methoxy-4',9-dimethyl-3-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
(3s,11s,11as)-3'-methoxy-4',9-dimethyl-3-[(2s,4s)-4-methyl-5-oxot Etrahydro-2-furanyl]-2,3,5,6,7,8-hexahydro-1h,5'h,10h-spiro[cyclo Penta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
[169534-85-4] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 37.98
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 151.34
Polar Surface Area: 82 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 316.1±5.0 cm3

Click to predict properties on the Chemicalize site


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