ChemSpider 2D Image | (2S,9S)-16-{(R)-{[(3R,4R,5R)-5-(Aminomethyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-6-(2-amino -3,4,5,6-tetrahydro-4-pyrimidinyl)-9-(1-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-2-methylpropyl)-2-isopropyl-4,7,10-trioxo-3,5,8,11,15-pentaazaheptadecane-1,17-dioic acid | C52H90N14O19

(2S,9S)-16-{(R)-{[(3R,4R,5R)-5-(Aminomethyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-6-(2-amino -3,4,5,6-tetrahydro-4-pyrimidinyl)-9-(1-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-2-methylpropyl)-2-isopropyl-4,7,10-trioxo-3,5,8,11,15-pentaazaheptadecane-1,17-dioic acid

  • Molecular FormulaC52H90N14O19
  • Average mass1215.353 Da
  • Monoisotopic mass1214.650635 Da
  • ChemSpider ID8139254

  • defined stereocentres - 9 of 15 defined stereocentres

More details:

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

(2S,9S)-16-{(R)-{[(3R,4R,5R)-5-(Aminomethyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-6-(2-amino -3,4,5,6-tetrahydro-4-pyrimidinyl)-9-(1-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-2-methylpropyl)-2-isopropyl-4,7,10-trioxo-3,5,8,11,15-pentaazaheptadecan-1,17-disäure [German] [ACD/IUPAC Name]
(2S,9S)-16-{(R)-{[(3R,4R,5R)-5-(Aminomethyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-6-(2-amino -3,4,5,6-tetrahydro-4-pyrimidinyl)-9-(1-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-2-methylpropyl)-2-isopropyl-4,7,10-trioxo-3,5,8,11,15-pentaazaheptadecane-1,17-dioic acid [ACD/IUPAC Name]
Acide (2S,9S)-16-{(R)-{[(3R,4R,5R)-5-(aminométhyl)-4-hydroxy-3-méthoxytétrahydro-2-furanyl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthyl}-6-(2 -amino-3,4,5,6-tétrahydro-4-pyrimidinyl)-9-(1-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-2-méthylpropyl)-2-isopropyl-4,7,10-trioxo-3,5,8,11,15-pentaazaheptadécane-1,17-dioïque (non-preferred name ) [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 290.0±0.5 cm3
#H bond acceptors: 33
#H bond donors: 20
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 3
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -5.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 509 Å2
Polarizability: 115.0±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 787.0±7.0 cm3

Click to predict properties on the Chemicalize site


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