ChemSpider 2D Image | (2R,3aS,3bR,5aS,12aS,12bS,14aS)-6a-Hydroxy-3a,12b-dimethyl-2-(2-methyl-1-propen-1-yl)-2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tetradecahydro-12H-[1]benzazeto[1,2-b][1]benzofuro[4,5-h]isoquinolin-12-on e | C27H35NO3

(2R,3aS,3bR,5aS,12aS,12bS,14aS)-6a-Hydroxy-3a,12b-dimethyl-2-(2-methyl-1-propen-1-yl)-2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tetradecahydro-12H-[1]benzazeto[1,2-b][1]benzofuro[4,5-h]isoquinolin-12-on e

  • Molecular FormulaC27H35NO3
  • Average mass421.572 Da
  • Monoisotopic mass421.261688 Da
  • ChemSpider ID26365506

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R,3aS,3bR,5aS,12aS,12bS,14aS)-6a-Hydroxy-3a,12b-dimethyl-2-(2-methyl-1-propen-1-yl)-2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tetradecahydro-12H-[1]benzazeto[1,2-b][1]benzofuro[4,5-h]isochinolin-12-on [German] [ACD/IUPAC Name]
(2R,3aS,3bR,5aS,12aS,12bS,14aS)-6a-Hydroxy-3a,12b-diméthyl-2-(2-méthyl-1-propén-1-yl)-2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tétradécahydro-12H-[1]benzazéto[1,2-b][1]benzofuro[4,5-h]isoquinoléin-12-o ne [French] [ACD/IUPAC Name]
(2R,3aS,3bR,5aS,12aS,12bS,14aS)-6a-Hydroxy-3a,12b-dimethyl-2-(2-methyl-1-propen-1-yl)-2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tetradecahydro-12H-[1]benzazeto[1,2-b][1]benzofuro[4,5-h]isoquinolin-12-on e [ACD/IUPAC Name]
12H-[1]Benzazeto[1,2-b]benzofuro[4,5-h]isoquinolin-12-one, 2,3,3a,3b,4,5,5a,6,6a,12a,12b,13,14,14a-tetradecahydro-6a-hydroxy-3a,12b-dimethyl-2-(2-methyl-1-propen-1-yl)-, (2R,3aS,3bR,5aS,12aS,12bS,14aS )- [ACD/Index Name]
ASPORYZIN B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.2±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 978.87
ACD/KOC (pH 5.5): 4812.40
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 978.84
ACD/KOC (pH 7.4): 4812.25
Polar Surface Area: 50 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 342.3±5.0 cm3

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