ChemSpider 2D Image | (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)-33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo [33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid | C47H75NO17

(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo [33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

  • Molecular FormulaC47H75NO17
  • Average mass926.095 Da
  • Monoisotopic mass925.503479 Da
  • ChemSpider ID26943896

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 19 defined stereocentres

More details:

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

(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo [33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid [ACD/IUPAC Name]
(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)-33-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicycl o[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-carbonsäure [German] [ACD/IUPAC Name]
14,39-Dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid, 33-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1S ,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)- [ACD/Index Name]
Acide (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,36R,37S)-33-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-triméthyl-13-oxo-14,39-dioxa bicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaène-36-carboxylique [French] [ACD/IUPAC Name]
1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine
nystatin [INN] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1132.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 188.5±6.0 kJ/mol
Flash Point: 638.5±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 13
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 320 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 696.1±5.0 cm3

Click to predict properties on the Chemicalize site


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