ChemSpider 2D Image | (1R,3S,5R,6R,9R,11R,17R,19Z,21E,23E,25E,27E,29E,31E,33R,35S,37S)-33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicycl o[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | C48H75NO17

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

  • Molecular FormulaC48H75NO17
  • Average mass938.106 Da
  • Monoisotopic mass937.503479 Da
  • ChemSpider ID8008590

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 19 defined stereocentres

More details:

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

(1R,3S,5R,6R,9R,11R,17R,19Z,21E,23E,25E,27E,29E,31E,33R,35S,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicycl o[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid [ACD/IUPAC Name]
(1R,3S,5R,6R,9R,11R,17R,19Z,21E,23E,25E,27E,29E,31E,33R,35S,37S)-33-[(3-Amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyc lo[33.3.1]nonatriaconta-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]-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl -13-oxo-, (1R,3S,5R,6R,9R,11R,17R,19Z,21E,23E,25E,27E,29E,31E,33R,35S,37S)- [ACD/Index Name]
Acide (1R,3S,5R,6R,9R,11R,17R,19Z,21E,23E,25E,27E,29E,31E,33R,35S,37S)-33-[(3-amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-3,5,6,9,11,17,37-heptahydroxy-1-méthoxy-15,16,18-triméthyl-13-oxo-14,39-diox abicyclo[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: 1121.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 186.5±6.0 kJ/mol
Flash Point: 631.9±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 245.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 12
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 309 Å2
Polarizability: 97.2±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 714.1±5.0 cm3

Click to predict properties on the Chemicalize site


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