ChemSpider 2D Image | bistratamide H | C25H32N6O4S2

bistratamide H

  • Molecular FormulaC25H32N6O4S2
  • Average mass544.689 Da
  • Monoisotopic mass544.192627 Da
  • ChemSpider ID10250991

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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(4S,11S,18S)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-2,9,16-trion [German] [ACD/IUPAC Name]
(4S,11S,18S)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione [ACD/IUPAC Name]
(4S,11S,18S)-4,11,18-Triisopropyl-7-méthyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-1(21),5(24),7,12(23),14,19(22)-hexaène-2,9,16-trione [French] [ACD/IUPAC Name]
6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22),21-hexaene-2,9,16-trione, 7-methyl-4,11,18-tris(1-methylethyl)-, (4S,11S,18S)- [ACD/Index Name]
bistratamide H
(4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522393/
  • Miscellaneous

    • Chemical Class:

      A homodetic cyclic peptide that consists of <stereo>L</stereo>-valine as the amino acid residue. It is isolated from <ital>Lissoclinum bistratum</ital> and exhibits antitumour activity against the hum an colon tumour cell line. ChEBI CHEBI:65507
      A homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. ChEBI CHEBI:65507

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

Density: 1.2±0.1 g/cm3
Boiling Point: 859.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 473.5±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 141.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.17
ACD/KOC (pH 5.5): 112.75
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 112.74
Polar Surface Area: 196 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 447.1±3.0 cm3

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