ChemSpider 2D Image | 2-Amino-1,3-propanediyl bis({3-[4-(3-{[3-(beta-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}carbamate) | C51H79N11O22

2-Amino-1,3-propanediyl bis({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}carbamate)

  • Molecular FormulaC51H79N11O22
  • Average mass1198.234 Da
  • Monoisotopic mass1197.540161 Da
  • ChemSpider ID26329765
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-Amino-1,3-propandiyl-bis({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}carbamat) [German] [ACD/IUPAC Name]
2-Amino-1,3-propanediyl bis({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-piperazinyl]propyl}carbamate) [ACD/IUPAC Name]
Bis({3-[4-(3-{[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino}propyl)-1-pipérazinyl]propyl}carbamate) de 2-amino-1,3-propanediyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[3-[4-[3-[[3-(β-D-glucopyranosyloxy)-5-nitrobenzoyl]amino]propyl]-1-piperazinyl]propyl]-, 2-amino-1,3-propanediyl ester [ACD/Index Name]
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[(2S,3R,4
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate
BV2
S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1322.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.3±3.0 kJ/mol
Flash Point: 753.3±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 293.2±0.3 cm3
#H bond acceptors: 33
#H bond donors: 14
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: -3.21
ACD/LogD (pH 5.5): -7.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 464 Å2
Polarizability: 116.2±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 843.4±3.0 cm3

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