ChemSpider 2D Image | tasiamide B (retired - structure has been revised) | C50H74N8O12

tasiamide B (retired - structure has been revised)

  • Molecular FormulaC50H74N8O12
  • Average mass979.169 Da
  • Monoisotopic mass978.542603 Da
  • ChemSpider ID9106318

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

tasiamide B (retired - structure has been revised) [REDIRECT]
(2S)-1-[(2S,5S,8S,12S,13S,16S,19S,22S)-16-(3-Amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-triméthyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oyl]-2-p yrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (2S)-1-[(2S,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-o yl]-2-pyrrolidinecarboxylate [ACD/IUPAC Name]
Methyl-(2S)-1-[(2S,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-o yl]-2-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(O-Me-L-Pro)-(N-Me-D-Phe)-(Gly)-(L-Ile)-(N-Me-L-Gln)-(L-Leu)-(L-2-hydroxy-3-methylvaleric acid)
methyl (2S)-1-[(2S,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-3,5,17-trimethyl-8-(2-methylpropyl)-4,7,10,15,18,21-hexaoxo-19-(propan-2-yl)-3,6,9,14,17,20-hexaazatricosan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1246.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.6±3.0 kJ/mol
Flash Point: 707.6±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 258.4±0.3 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.25
ACD/KOC (pH 5.5): 278.11
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.25
ACD/KOC (pH 7.4): 278.11
Polar Surface Area: 287 Å2
Polarizability: 102.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 797.3±3.0 cm3

Click to predict properties on the Chemicalize site


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