ChemSpider 2D Image | 2-({[5-(Aminomethyl)-3,4-dihydroxytetrahydro-2-furanyl]oxy}[5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxy-4-(sulfooxy)tetrahydro-2-furanyl]methyl)-1,4-dimethyl-6-{[3-({3-methyl-5-oxo-5-[(3,4,5 -trimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]pentanoyl}oxy)hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid (non-preferred name) | C53H87N5O25S

2-({[5-(Aminomethyl)-3,4-dihydroxytetrahydro-2-furanyl]oxy}[5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxy-4-(sulfooxy)tetrahydro-2-furanyl]methyl)-1,4-dimethyl-6-{[3-({3-methyl-5-oxo-5-[(3,4,5 -trimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]pentanoyl}oxy)hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid (non-preferred name)

  • Molecular FormulaC53H87N5O25S
  • Average mass1226.341 Da
  • Monoisotopic mass1225.541138 Da
  • ChemSpider ID78443911

More details:

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

2-({[5-(Aminomethyl)-3,4-dihydroxytetrahydro-2-furanyl]oxy}[5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxy-4-(sulfooxy)tetrahydro-2-furanyl]methyl)-1,4-dimethyl-6-{[3-({3-methyl-5-oxo-5-[(3,4,5 -trimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]pentanoyl}oxy)hexadecanoyl]oxy}-3-oxo-1,4-diazepan-5-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
2-({[5-(Aminomethyl)-3,4-dihydroxytetrahydro-2-furanyl]oxy}[5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxy-4-(sulfooxy)tetrahydro-2-furanyl]methyl)-1,4-dimethyl-6-{[3-({3-methyl-5-oxo-5-[(3,4,5 -trimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]pentanoyl}oxy)hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide 2-({[5-(aminométhyl)-3,4-dihydroxytétrahydro-2-furanyl]oxy}[5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-hydroxy-4-(sulfooxy)tétrahydro-2-furanyl]méthyl)-1,4-diméthyl-6-{[3-({3-méthyl-5-oxo-5-[ (3,4,5-triméthoxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]pentanoyl}oxy)hexadecanoyl]oxy}-3-oxo-1,4-diazépane-5-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
a-90289 a

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 292.1±0.4 cm3
#H bond acceptors: 30
#H bond donors: 8
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 4
ACD/LogP: 5.83
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 412 Å2
Polarizability: 115.8±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 872.8±5.0 cm3

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