ChemSpider 2D Image | (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-11-{[(3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-13-yl (3xi)-2- deoxy-2-methyl-4-C-methyl-4-O-methyl-D-threo-pentopyranoside | C36H65NO12

(2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-11-{[(3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-13-yl (3ξ)-2- deoxy-2-methyl-4-C-methyl-4-O-methyl-D-threo-pentopyranoside

  • Molecular FormulaC36H65NO12
  • Average mass703.901 Da
  • Monoisotopic mass703.450684 Da
  • ChemSpider ID9437588

  • defined stereocentres - 13 of 17 defined stereocentres

More details:

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

(2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-11-{[(3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-13-yl (3ξ)-2- deoxy-2-methyl-4-C-methyl-4-O-methyl-D-threo-pentopyranoside [ACD/IUPAC Name]
(2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-11-{[(3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-13-yl-(3ξ)-2- desoxy-2-methyl-4-C-methyl-4-O-methyl-D-threo-pentopyranosid [German] [ACD/IUPAC Name]
(3ξ)-2-Désoxy-2-méthyl-4-C-méthyl-4-O-méthyl-D-thréo-pentopyranoside de (2R,3S,5R,8R,10R,11R,12S,13S,14R)-2-éthyl-3,4,10-trihydroxy-11-{[(3R,6R)-3-hydroxy-6-méthyl-3,6-dihydro-2H-pyran-2-yl]oxy}-3,5, 6,8,10,12,14-heptaméthyl-15-oxo-1-oxa-6-azacyclopentadécan-13-yle [French] [ACD/IUPAC Name]
1-Oxa-6-azacyclopentadecan-15-one, 13-[[(3ξ)-2-deoxy-2-methyl-4-C-methyl-4-O-methyl-D-threo-pentopyranosyl]oxy]-11-[[(3R,6R)-3,6-dihydro-3-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-2-ethyl-3,4,10-trihydrox y-3,5,6,8,10,12,14-heptamethyl-, (2R,3S,5R,8R,10R,11R,12S,13S,14R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 805.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.3±6.0 kJ/mol
Flash Point: 440.8±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 184.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 8.75
ACD/KOC (pH 7.4): 76.06
Polar Surface Area: 177 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 587.2±5.0 cm3

Click to predict properties on the Chemicalize site


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