ChemSpider 2D Image | [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE | C45H52N4O18S

[(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE

  • Molecular FormulaC45H52N4O18S
  • Average mass968.975 Da
  • Monoisotopic mass968.299744 Da
  • ChemSpider ID394351

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

[(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
D-γ-Glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-7-hydroxy-2-[(2-hydroxy-7-methoxy-5-methyl-1-naphthoyl)oxy]-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tet rahydro-s-indacen-1-yl}-L-cysteinylglycine [ACD/IUPAC Name]
Glycine, D-γ-glutamyl-S-[(1S,2S,3R,7R)-3-[[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy]-1,2,3,7-tetrahydro-7-hydroxy-2-[[(2-hydroxy-7-methoxy-5-methyl-1-naphthalenyl)carbonyl]oxy]-7-[ (4R)-2-oxo-1,3-dioxolan-4-yl]-s-indacen-1-yl]-L-cysteinyl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1267.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 198.4±3.0 kJ/mol
Flash Point: 720.3±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 237.7±0.4 cm3
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 367 Å2
Polarizability: 94.2±0.5 10-24cm3
Surface Tension: 92.8±5.0 dyne/cm
Molar Volume: 611.9±5.0 cm3

Click to predict properties on the Chemicalize site


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