ChemSpider 2D Image | (2S)-2-{[(2S,5S,10R,11S,12S)-2-(2-Carboxyethyl)-7,10,11,12-tetrahydroxy-13-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-methyl-7-oxido-4-oxo-6,8-dioxa-3-aza-7lambda~5~-phosphat ridecan-1-oyl]amino}pentanedioic acid | C29H36N5O18P

(2S)-2-{[(2S,5S,10R,11S,12S)-2-(2-Carboxyethyl)-7,10,11,12-tetrahydroxy-13-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-methyl-7-oxido-4-oxo-6,8-dioxa-3-aza-7λ5-phosphat ridecan-1-oyl]amino}pentanedioic acid

  • Molecular FormulaC29H36N5O18P
  • Average mass773.593 Da
  • Monoisotopic mass773.179321 Da
  • ChemSpider ID10490914

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-{[(2S,5S,10R,11S,12S)-2-(2-Carboxyethyl)-7,10,11,12-tetrahydroxy-13-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]chinolin-10(2H)-yl)-5-methyl-7-oxido-4-oxo-6,8-dioxa-3-aza-7λ5-phosphat ridecan-1-oyl]amino}pentandisäure [German] [ACD/IUPAC Name]
(2S)-2-{[(2S,5S,10R,11S,12S)-2-(2-Carboxyethyl)-7,10,11,12-tetrahydroxy-13-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-methyl-7-oxido-4-oxo-6,8-dioxa-3-aza-7λ5-phosphat ridecan-1-oyl]amino}pentanedioic acid [ACD/IUPAC Name]
Acide (2S)-2-{[(2S,5S,10R,11S,12S)-2-(2-carboxyéthyl)-7,10,11,12-tétrahydroxy-13-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinoléin-10(2H)-yl)-5-méthyl-4-oxo-7-oxydo-6,8-dioxa-3-aza-7λ5-p hosphatridecan-1-oyl]amino}pentanedioïque [French] [ACD/IUPAC Name]
D-Ribitol, 5-O-[[(1S)-2-[[(1S)-3-carboxy-1-[[[(1S)-1,3-dicarboxypropyl]amino]carbonyl]propyl]amino]-1-methyl-2-oxoethoxy]hydroxyphosphinyl]-1-deoxy-1-(3,4-dihydro-8-hydroxy-2,4-dioxopyrimido[4,5-b]qui nolin-10(2H)-yl)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 23
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.36
ACD/LogD (pH 5.5): -9.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 378 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 87.2±7.0 dyne/cm
Molar Volume: 430.8±7.0 cm3

Click to predict properties on the Chemicalize site


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