ChemSpider 2D Image | (1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3-[1-(3-hydrazinopropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-3a,9-dimethyl-10-methylene-6-oxo-1a,2,3,3a,4,4a,6,9,9a,10- decahydrooxireno[1,7a]indeno[5,6-b]oxepin-4-yl acetate | C31H39N3O9

(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3-[1-(3-hydrazinopropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-3a,9-dimethyl-10-methylene-6-oxo-1a,2,3,3a,4,4a,6,9,9a,10- decahydrooxireno[1,7a]indeno[5,6-b]oxepin-4-yl acetate

  • Molecular FormulaC31H39N3O9
  • Average mass597.656 Da
  • Monoisotopic mass597.268616 Da
  • ChemSpider ID31145000

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3-[1-(3-hydrazinopropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-3a,9-dimethyl-10-methylen-6-oxo-1a,2,3,3a,4,4a,6,9,9a,10-d ecahydrooxireno[1,7a]indeno[5,6-b]oxepin-4-yl-acetat [German] [ACD/IUPAC Name]
(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3-[1-(3-hydrazinopropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-3a,9-dimethyl-10-methylene-6-oxo-1a,2,3,3a,4,4a,6,9,9a,10- decahydrooxireno[1,7a]indeno[5,6-b]oxepin-4-yl acetate [ACD/IUPAC Name]
2H-Pyrrol-2-one, 3-[(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-4-(acetyloxy)-1a,2,3,3a,4,4a,6,9,9a,10-decahydro-3a,9-dimethyl-10-methylene-6-oxo-9-[(3R)-tetrahydro-2,2-dimethyl-5-oxo-3-furanyl]oxireno[1,7a]inden o[5,6-b]oxepin-3-yl]-1-(3-hydrazinyl-1-oxopropyl)-1,5-dihydro- [ACD/Index Name]
Acétate de (1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-diméthyl-5-oxotétrahydro-3-furanyl]-3-[1-(3-hydrazinopropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-3a,9-diméthyl-10-méthylène-6-oxo-1a,2,3,3a,4,4a ,6,9,9a,10-décahydrooxiréno[1,7a]indéno[5,6-b]oxépin-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 822.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 451.3±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 151.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.61
Polar Surface Area: 167 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 434.5±5.0 cm3

Click to predict properties on the Chemicalize site


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