ChemSpider 2D Image | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriacont
a-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | C47H73NO17

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriacont a-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

  • Molecular FormulaC47H73NO17
  • Average mass924.079 Da
  • Monoisotopic mass923.487854 Da
  • ChemSpider ID14245
  • defined stereocentres - 19 of 19 defined stereocentres


More details:






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

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriacont a-19,21,23,25,27,29,31-heptaene-36-carboxylic acid [ACD/IUPAC Name]
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriacon ta-19,21,23,25,27,29,31-heptaen-36-carbonsäure [German] [ACD/IUPAC Name]
14,39-Dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, 33-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)- [ACD/Index Name]
Acide (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-triméthyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonat riaconta-19,21,23,25,27,29,31-heptaène-36-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1140.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 190.0±6.0 kJ/mol
Flash Point: 643.5±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 13
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 320 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 689.4±5.0 cm3

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