ChemSpider 2D Image | (~2~H_3_)Methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,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-ox o-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate | C48H72D3NO17

(2H3)Methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,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-ox o-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

  • Molecular FormulaC48H72D3NO17
  • Average mass941.124 Da
  • Monoisotopic mass940.522339 Da
  • ChemSpider ID107443717

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,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-ox
 o-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate [ACD/IUPAC Name]
(2H3)Methyl-(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,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-o
 xo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-carboxylat [German] [ACD/IUPAC Name]
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,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-dioxabi cyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaène-36-carboxylate de (2H3)méthyle [French] [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-, methyl-d3 ester, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,27E,29E,31E,33R,35S,36R,37S)- [ACD/Index 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: 1102.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 183.2±6.0 kJ/mol
Flash Point: 620.6±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: 1.63
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.03
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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