ChemSpider 2D Image | (1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)-33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-17-[(2S,4S,5S)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxo-2-heptanyl]-1,3,5,7,37-pentahydroxy-18-methyl-9, 13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | C59H84N2O18

(1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-17-[(2S,4S,5S)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxo-2-heptanyl]-1,3,5,7,37-pentahydroxy-18-methyl-9, 13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

  • Molecular FormulaC59H84N2O18
  • Average mass1109.301 Da
  • Monoisotopic mass1108.571899 Da
  • ChemSpider ID110805259

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-17-[(2S,4S,5S)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxo-2-heptanyl]-1,3,5,7,37-pentahydroxy-18-methyl-9, 13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid [ACD/IUPAC Name]
(1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)-33-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-17-[(2S,4S,5S)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxo-2-heptanyl]-1,3,5,7,37-pentahydroxy-18-methyl-9 ,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-carbonsäure [German] [ACD/IUPAC Name]
16,39-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]-17-[(1S,3S,4S)-6-(4-aminophenyl)-4-hydroxy-1,3-dimethyl-6- oxohexyl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-, (1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)- [ACD/Index Name]
Acide (1R,3S,5S,7R,17R,18S,27Z,33R,35S,36S,37S)-33-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-17-[(2S,4S,5S)-7-(4-aminophényl)-5-hydroxy-4-méthyl-7-oxo-2-heptanyl]-1,3,5,7,37-pentahydroxy-18-mé thyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-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, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1262.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 197.6±3.0 kJ/mol
Flash Point: 717.5±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 293.7±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 356 Å2
Polarizability: 116.4±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 840.4±5.0 cm3

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