ChemSpider 2D Image | Methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E)-7-(2-hydroxy-1-methyl-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)-4-methyl-7-oxo-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.0~1,5~]dodec ane-2-carboxylate | C27H35NO9

Methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E)-7-(2-hydroxy-1-methyl-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)-4-methyl-7-oxo-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodec ane-2-carboxylate

  • Molecular FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID4945512

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E)-7-(2-Hydroxy-1-méthyl-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)-4-méthyl-7-oxo-3,5-heptadién-2-yl]-3,5,9-triméthyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodécane-2-c 
arboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E)-7-(2-hydroxy-1-methyl-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)-4-methyl-7-oxo-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodec ane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E)-7-(2-hydroxy-1-methyl-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)-4-methyl-7-oxo-3,5-heptadien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodec an-2-carboxylat [German] [ACD/IUPAC Name]
3a,7-Epoxy-3aH-furo(3,2-b)oxocin-3-carboxylic acid, 5-(6-(2,5-dihydro-4-hydroxy-1-methyl-2-oxo-1H-pyrrol-3-yl)-1,3-dimethyl-6-oxo-2,4-hexadienyl)octahydro-2,6,9a-trimethyl-8-oxo-, methyl ester, (2R-(2α,3α,3aα,5α(1R*,2E,4E), 6β,7α,9aβ))-
69774-86-3 [RN]
69831-38-5 [RN]
Antibiotic BU-2313 A
BU-2313 A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 129.19
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 129 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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