ChemSpider 2D Image | 3-Pyridinylmethyl [(5R,8S,9S,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-5-isopropyl-15-methyl-3,6,13-trioxo-1-(3-pyridinyl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate | C42H52N6O8

3-Pyridinylmethyl [(5R,8S,9S,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-5-isopropyl-15-methyl-3,6,13-trioxo-1-(3-pyridinyl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate

  • Molecular FormulaC42H52N6O8
  • Average mass768.898 Da
  • Monoisotopic mass768.384644 Da
  • ChemSpider ID23196601

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(5R,8S,9S,10R,11S,14S)-8,11-Dibenzyl-9,10-dihydroxy-5-isopropyl-15-méthyl-3,6,13-trioxo-1-(3-pyridinyl)-2-oxa-4,7,12-triazahexadécan-14-yl]carbamate de 3-pyridinylméthyle [French] [ACD/IUPAC Name]
3-Pyridinylmethyl [(5R,8S,9S,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-5-isopropyl-15-methyl-3,6,13-trioxo-1-(3-pyridinyl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate [ACD/IUPAC Name]
3-Pyridinylmethyl-[(5R,8S,9S,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-5-isopropyl-15-methyl-3,6,13-trioxo-1-(3-pyridinyl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamat [German] [ACD/IUPAC Name]
L-Altritol, 1,2,5,6-tetradeoxy-5-[[(2R)-3-methyl-1-oxo-2-[[(3-pyridinylmethoxy)carbonyl]amino]butyl]amino]-2-[[(2S)-3-methyl-1-oxo-2-[[(3-pyridinylmethoxy)carbonyl]amino]butyl]amino]-1,6-diphenyl- [ACD/Index Name]
pyridin-3-ylmethyl [(5R,8S,9S,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-15-methyl-3,6,13-trioxo-5-(propan-2-yl)-1-(pyridin-3-yl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate (non-preferred name)
(1-{1-Benzyl-2,3-dihydroxy-4-[3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)-butyrylamino]-5-phenyl-pentylcarbamoyl}-2-methyl-propyl)-carbamic acid pyridin-3-ylmethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL322941/
pyridin-3-ylmethyl N-[(1R)-1-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(2S)-3-methyl-2-{[(pyridin-3-ylmethoxy)carbonyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamoyl}-2-methylpropyl]carbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1024.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.9±3.0 kJ/mol
Flash Point: 573.6±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 209.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 713.81
ACD/KOC (pH 5.5): 3764.50
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.93
ACD/KOC (pH 7.4): 4018.24
Polar Surface Area: 201 Å2
Polarizability: 83.1±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 622.4±3.0 cm3

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