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Search term: 9267985 (Found by CSID)
ChemSpider 2D Image | bistratamide I | C25H36N6O6S

bistratamide I

  • Molecular FormulaC25H36N6O6S
  • Average mass548.655 Da
  • Monoisotopic mass548.241699 Da
  • ChemSpider ID9267985

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(4S,11S,14S,17S)-14-[(1R)-1-Hydroxyethyl]-4,11,17-triisopropyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-2,9,12,15-tetron [German] [ACD/IUPAC Name]
(4S,11S,14S,17S)-14-[(1R)-1-Hydroxyethyl]-4,11,17-triisopropyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone [ACD/IUPAC Name]
(4S,11S,14S,17S)-14-[(1R)-1-Hydroxyéthyl]-4,11,17-triisopropyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tétraène-2,9,12,15-tétrone [French] [ACD/IUPAC Name]
19-Oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21),20-tetraene-2,9,12,15-tetrone, 14-[(1R)-1-hydroxyethyl]-4,11,17-tris(1-methylethyl)-, (4S,11S,14S,17S)- [ACD/Index Name]
bistratamide I
(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1(5,8)]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500646/
  • Miscellaneous

    • Chemical Class:

      A homodetic cyclic peptide that consists of <stereo>L</stereo>-valine and <stereo>L</stereo>-threonine as the amino acid residues. It is isolated from <ital>Lissoclinum bistratum</ital> and exhibits a ntitumour activity against the human colon tumour cell line. ChEBI CHEBI:65508
      A homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumo ur cell line. ChEBI CHEBI:65508

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

Density: 1.2±0.1 g/cm3
Boiling Point: 916.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 508.0±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.19
Polar Surface Area: 204 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 461.7±3.0 cm3

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