ChemSpider 2D Image | (9S,15S)-9-[(tert-butoxycarbonyl)amino]-4-hydroxy-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid | C27H33N3O9

(9S,15S)-9-[(tert-butoxycarbonyl)amino]-4-hydroxy-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid

  • Molecular FormulaC27H33N3O9
  • Average mass543.566 Da
  • Monoisotopic mass543.221680 Da
  • ChemSpider ID23261705

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(9S,15S)-4-Hydroxy-12-[(1R)-1-hydroxyethyl]-9-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaen-15-carbonsäure [German] [ACD/IUPAC Name]
(9S,15S)-4-Hydroxy-12-[(1R)-1-hydroxyethyl]-9-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid [ACD/IUPAC Name]
(9S,15S)-9-[(tert-butoxycarbonyl)amino]-4-hydroxy-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid
2-Oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid, 9-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-, (9S,15S)- [ACD/Index Name]
Acide (9S,15S)-4-hydroxy-12-[(1R)-1-hydroxyéthyl]-9-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaène-15-carboxylique [French] [ACD/IUPAC Name]
(9S,14R)-9-tert-Butoxycarbonylamino-4-hydroxy-12-((S)-1-hydroxy-ethyl)-10,13-dioxo-2-oxa-11,14-diaza-tricyclo[15.2.2.1*3,7*]docosa-1(20),3,5,7(22),17(21),18-hexaene-15-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 874.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 482.7±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 390.6±5.0 cm3

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