ChemSpider 2D Image | pagoamide A | C51H67N11O12S2

pagoamide A

  • Molecular FormulaC51H67N11O12S2
  • Average mass1090.274 Da
  • Monoisotopic mass1089.441162 Da
  • ChemSpider ID81361077

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-Thiazolecarboxamide, 2-[(1S)-1-(dimethylamino)-2-methylpropyl]-N-[[4-[[[(1R)-1-(hydroxymethyl)-2-[[(3S,6S,9R,12R,15S,18S,19R)-15-(hydroxymethyl)-12,19-dimethyl-6-(1-methylethyl)-2,5,8,11,14,17-hexao xo-3,9-bis(phenylmethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadec-18-yl]amino]-2-oxoethyl]amino]carbonyl]-2-thiazolyl]methyl]- [ACD/Index Name]
N-[(4-{[(2R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-3,9-Dibenzyl-15-(hydroxymethyl)-6-isopropyl-12,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]amino}-3-hydroxy-1-oxo-2-p ropanyl]carbamoyl}-1,3-thiazol-2-yl)methyl]-2-[(1S)-1-(dimethylamino)-2-methylpropyl]-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[(4-{[(2R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-3,9-Dibenzyl-15-(hydroxymethyl)-6-isopropyl-12,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]amino}-3-hydroxy-1-oxo-2-p ropanyl]carbamoyl}-1,3-thiazol-2-yl)methyl]-2-[(1S)-1-(dimethylamino)-2-methylpropyl]-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
N-[(4-{[(2R)-1-{[(3S,6S,9R,12R,15S,18S,19R)-3,9-Dibenzyl-15-(hydroxyméthyl)-6-isopropyl-12,19-diméthyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadécan-18-yl]amino}-3-hydroxy-1-oxo-2-p ropanyl]carbamoyl}-1,3-thiazol-2-yl)méthyl]-2-[(1S)-1-(diméthylamino)-2-méthylpropyl]-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
pagoamide A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1434.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 229.3±3.0 kJ/mol
Flash Point: 821.1±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 282.2±0.4 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.95
Polar Surface Area: 385 Å2
Polarizability: 111.9±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 787.8±5.0 cm3

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