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ChemSpider 2D Image | Methyl (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxo-2-heptanyl}-18-methyl-11,15-dioxo-16 ,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate | C60H88N2O19

Methyl (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxo-2-heptanyl}-18-methyl-11,15-dioxo-16 ,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

  • Molecular FormulaC60H88N2O19
  • Average mass1141.343 Da
  • Monoisotopic mass1140.598022 Da
  • ChemSpider ID21106342

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 19 defined stereocentres

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(19E,21E,23Z,25Z,27E,29E,31E)-33-[(3-Amino-3,6-didésoxy-β-D-mannopyranosyl)oxy]-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(méthylamino)phényl]-7-oxo-2-heptanyl}-18-méthyl-11,15-dioxo-16,39-di oxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaène-36-carboxylate de méthyle [French] [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]-1,3,5,7,9,13,37-heptahydroxy-17-[4-hydroxy-1-methyl-6-[4-( methylamino)phenyl]-6-oxohexyl]-18-methyl-11,15-dioxo-, methyl ester, (19E,21E,23Z,25Z,27E,29E,31E)- [ACD/Index Name]
Methyl (19E,21E,23Z,25Z,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxo-2-heptanyl}-18-methyl-11,15-dioxo-16 ,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate [ACD/IUPAC Name]
Methyl-(19E,21E,23Z,25Z,27E,29E,31E)-33-[(3-amino-3,6-didesoxy-β-D-mannopyranosyl)oxy]-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxo-2-heptanyl}-18-methyl-11,15-dioxo-1 6,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 1253.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 195.9±0.0 kJ/mol
Flash Point: 711.9±0.0 °C
Index of Refraction: 1.612
Molar Refractivity: 301.5±0.0 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 23.26
Polar Surface Area: 355 Å2
Polarizability: 119.5±0.0 10-24cm3
Surface Tension: 69.2±0.0 dyne/cm
Molar Volume: 867.1±0.0 cm3

Click to predict properties on the Chemicalize site


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