ChemSpider 2D Image | 4,5-de-epoxypimaricin | C33H47NO12

4,5-de-epoxypimaricin

  • Molecular FormulaC33H47NO12
  • Average mass649.726 Da
  • Monoisotopic mass649.309814 Da
  • ChemSpider ID25058201

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-c arboxylic acid [ACD/IUPAC Name]
(1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaen-24-c arbonsäure [German] [ACD/IUPAC Name]
10,27-Dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid, 21-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-, (1R,3S,5E,7E,11R,13E,15E,17E,19E ,21R,23S,24R,25S)- [ACD/Index Name]
4,5-de-epoxypimaricin
Acide (1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-méthyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaè ne-24-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 934.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.2±6.0 kJ/mol
Flash Point: 518.6±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.80
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 482.4±5.0 cm3

Click to predict properties on the Chemicalize site


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