Found 17 results

Search term: MF = 'C_{36}H_{53}N_{3}O_{12}'
ChemSpider 2D Image | 3-Amino-N-{(2S,5S,8S,13S,16R,17S)-5-[(2S)-2-butanyl]-8,13-diisobutyl-2,10,10,16-tetramethyl-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl}-2-hydroxybenzamide | C36H53N3O12

3-Amino-N-{(2S,5S,8S,13S,16R,17S)-5-[(2S)-2-butanyl]-8,13-diisobutyl-2,10,10,16-tetramethyl-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl}-2-hydroxybenzamide

  • Molecular FormulaC36H53N3O12
  • Average mass719.819 Da
  • Monoisotopic mass719.362915 Da
  • ChemSpider ID28284273

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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3-Amino-N-{(2S,5S,8S,13S,16R,17S)-5-[(2S)-2-butanyl]-8,13-diisobutyl-2,10,10,16-tetramethyl-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl}-2-hydroxybenzamid [German] [ACD/IUPAC Name]
3-Amino-N-{(2S,5S,8S,13S,16R,17S)-5-[(2S)-2-butanyl]-8,13-diisobutyl-2,10,10,16-tetramethyl-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl}-2-hydroxybenzamide [ACD/IUPAC Name]
3-Amino-N-{(2S,5S,8S,13S,16R,17S)-5-[(2S)-2-butanyl]-8,13-diisobutyl-2,10,10,16-tétraméthyl-3,6,9,11,14,18-hexaoxo-1,4,12,15-tétraoxa-7-azacyclooctadécan-17-yl}-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-amino-2-hydroxy-N-[(2S,5S,8S,13S,16R,17S)-2,10,10,16-tetramethyl-5-[(1S)-1-methylpropyl]-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]- [ACD/Index Name]
kitastatin 1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.7±3.0 kJ/mol
Flash Point: 519.5±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 183.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.12
ACD/KOC (pH 5.5): 474.38
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 27.93
ACD/KOC (pH 7.4): 338.71
Polar Surface Area: 227 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 580.2±5.0 cm3

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