ChemSpider 2D Image | (3R,6R,7S,8S,9R,12S,15S,18S)-18-Amino-6,7,8-trihydroxy-9-(hydroxymethyl)-12-isobutyl-15-isopropyl-19-methyl-5,11,14,17-tetraoxo-3-phenyl-4,10,13,16-tetraazaicosan-1-oic acid (non-preferred name) | C31H51N5O10

(3R,6R,7S,8S,9R,12S,15S,18S)-18-Amino-6,7,8-trihydroxy-9-(hydroxymethyl)-12-isobutyl-15-isopropyl-19-methyl-5,11,14,17-tetraoxo-3-phenyl-4,10,13,16-tetraazaicosan-1-oic acid (non-preferred name)

  • Molecular FormulaC31H51N5O10
  • Average mass653.764 Da
  • Monoisotopic mass653.363586 Da
  • ChemSpider ID78438505

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,6R,7S,8S,9R,12S,15S,18S)-18-Amino-6,7,8-trihydroxy-9-(hydroxymethyl)-12-isobutyl-15-isopropyl-19-methyl-5,11,14,17-tetraoxo-3-phenyl-4,10,13,16-tetraazaicosan-1-oic acid (non-preferred name) [ACD/IUPAC Name]
(3R,6R,7S,8S,9R,12S,15S,18S)-18-Amino-6,7,8-trihydroxy-9-(hydroxymethyl)-12-isobutyl-15-isopropyl-19-methyl-5,11,14,17-tetraoxo-3-phenyl-4,10,13,16-tetraazaicosan-1-säure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (3R,6R,7S,8S,9R,12S,15S,18S)-18-amino-6,7,8-trihydroxy-9-(hydroxyméthyl)-12-isobutyl-15-isopropyl-19-méthyl-5,11,14,17-tétraoxo-3-phényl-4,10,13,16-tétraazaicosan-1-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Pyloricidin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1072.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.7±3.0 kJ/mol
Flash Point: 602.4±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 167.7±0.3 cm3
#H bond acceptors: 15
#H bond donors: 11
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 261 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 518.5±3.0 cm3

Click to predict properties on the Chemicalize site


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