ChemSpider 2D Image | mersacidin zwitterion | C80H120N20O21S4

mersacidin zwitterion

  • Molecular FormulaC80H120N20O21S4
  • Average mass1826.190 Da
  • Monoisotopic mass1824.781982 Da
  • ChemSpider ID28533702

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 19 defined stereocentres

More details:

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

3-{(4S,7S,8S,11R,14S,17E,20S,26S)-7-[({(15S,18R,21S,22S,25S,30aS)-22-[(N-{[(2S,3S,6R)-6-Amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]carbonyl}-L-phenylalanyl)amino]-25-isobutyl-15-isopropyl-21-methyl-1,4,7 ,10,13,16,23,26-octaoxooctacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosin-18-yl}carbonyl)amino]-14-[(2R)-2-butanyl]-4-isobutyl-8,20-dimethyl-23-methylen-3,6,12,15,21,24, 27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-h [German] [ACD/IUPAC Name]
3-{(4S,7S,8S,11R,14S,17E,20S,26S)-7-[({(15S,18R,21S,22S,25S,30aS)-22-[(N-{[(2S,3S,6R)-6-Amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]carbonyl}-L-phenylalanyl)amino]-25-isobutyl-15-isopropyl-21-methyl-1,4,7 ,10,13,16,23,26-octaoxooctacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosin-18-yl}carbonyl)amino]-14-[(2R)-2-butanyl]-4-isobutyl-8,20-dimethyl-23-methylene-3,6,12,15,21,24 ,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28- [ACD/IUPAC Name]
9,19-Dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-ene-26-propanoic acid, 7-[[[(15S,18R,21S,22S,25S,30aS)-22-[[(2S)-2-[[[(2S,3S,6R)-6-aminohexahydro-2-methyl-5-oxo-1,4-thiazepin-3-yl]carb onyl]amino]-1-oxo-3-phenylpropyl]amino]octacosahydro-21-methyl-15-(1-methylethyl)-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosin-1 8-yl]carbonyl]amino]-8,20-dimethyl-23-methyl [ACD/Index Name]
Acide 3-{(4S,7S,8S,11R,14S,17E,20S,26S)-7-[({(15S,18R,21S,22S,25S,30aS)-22-[(N-{[(2S,3S,6R)-6-amino-2-méthyl-5-oxo-1,4-thiazépan-3-yl]carbonyl}-L-phénylalanyl)amino]-25-isobutyl-15-isopropyl-21-méthyl -1,4,7,10,13,16,23,26-octaoxooctacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosin-18-yl}carbonyl)amino]-14-[(2R)-2-butanyl]-4-isobutyl-8,20-diméthyl-23-méthylène-3,6,12,15 ,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22, [French] [ACD/IUPAC Name]
mersacidin zwitterion
128104-18-7 [RN]
3-{(4S,7S,8S,11R,14S,17E,20S,26S)-7-[({(15S,18R,21S,22S,25S,30aS)-22-[(N-{[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]carbonyl}-L-phenylalanyl)amino]-25-isobutyl-15-isopropyl-21-methyl-1,4,7
M87-1551
mersacidin
  • Miscellaneous

    • Chemical Class:

      A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. ChEBI CHEBI:71658, CHEBI:91014
      A type-B lantibiotic containing 3-methyllanthionine and <element>S</element>-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from <ital>Bacillus</ital> sp. HIL Y-85,54728 and is active <ital>in vivo</ital> against methicillin-resistant <ital>Staphylococcus aureus</ital> (MRSA). ChEBI CHEBI:71658, CHEBI:91014
      A type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). ChEBI CHEBI:71658

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

Density: 1.4±0.1 g/cm3
Boiling Point: 2116.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 376.0±3.0 kJ/mol
Flash Point: 1233.7±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 467.3±0.4 cm3
#H bond acceptors: 41
#H bond donors: 21
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.51
ACD/LogD (pH 5.5): -7.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 709 Å2
Polarizability: 185.3±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 1310.6±5.0 cm3

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