ChemSpider 2D Image | N-[(2R)-2,3-Dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-isobutyl-8-isopropyl-4,11-di methyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-valinamide | C56H82BrN9O17

N-[(2R)-2,3-Dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-isobutyl-8-isopropyl-4,11-di methyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-valinamide

  • Molecular FormulaC56H82BrN9O17
  • Average mass1233.204 Da
  • Monoisotopic mass1231.501221 Da
  • ChemSpider ID28533036

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

L-Valinamide, N-[(2R)-2,3-dihydroxy-1-oxopropyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-d imethyl-8-(1-methylethyl)-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- [ACD/Index Name]
N-[(2R)-2,3-Dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-brom-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-isobutyl-8-isopropyl-4,11-dim ethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-valinamid [German] [ACD/IUPAC Name]
N-[(2R)-2,3-Dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-15-isobutyl-8-isopropyl-4,11-di methyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-valinamide [ACD/IUPAC Name]
N-[(2R)-2,3-Dihydroxypropanoyl]-5-(4-hydroxyphényl)-L-norvalyl-L-alanyl-N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyéthyl]-15-isobutyl-8-isopropyl-4,11-di méthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl}-L-valinamide [French] [ACD/IUPAC Name]
l)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide
largamide D
N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropy
N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide
  • Miscellaneous

    • Chemical Class:

      A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium <ital>Oscillatoria</ital> sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). ChEBI CHEBI:66547
      A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66547, CHEBI:66547

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1522.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 246.5±3.0 kJ/mol
Flash Point: 874.6±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 303.9±0.4 cm3
#H bond acceptors: 26
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.33
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.57
Polar Surface Area: 392 Å2
Polarizability: 120.5±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 861.9±5.0 cm3

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