ChemSpider 2D Image | surfactin B | C52H91N7O13

surfactin B

  • Molecular FormulaC52H91N7O13
  • Average mass1022.318 Da
  • Monoisotopic mass1021.667480 Da
  • ChemSpider ID28533731

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-21-propanoic acid, 9-(carboxymethyl)-25-(9-methyldecyl)-12-(1-methylethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-, (3S,6R,9S ,12S,15R,18S,21S,25R)- [ACD/Index Name]
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoi c acid [ACD/IUPAC Name]
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propansä ure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxyméthyl)-3,6,15,18-tétraisobutyl-12-isopropyl-25-(9-méthyldécyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]pr opanoïque [French] [ACD/IUPAC Name]
surfactin B
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoi
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
c acid
  • Miscellaneous

    • Chemical Class:

      A cyclodepsipeptide that is <element>N</element>-[(3<stereo>R</stereo>)-3-hydroxy-12-methyltridecanoyl]-<stereo>L</stereo>-<stereo>alpha</stereo>-glutamyl-<stereo>L</stereo>-leucyl-<stereo>D</stereo>- leucyl-<stereo>L</stereo>-valyl-<stereo>L</stereo>-<stereo>alpha</stereo>-aspartyl-<stereo>D</stereo>-leucyl-<stereo>L</stereo>-leucine in which the C-terminal carboxy group has been lactonised by con densation with the alcoholic hydroxy group. ChEBI CHEBI:71977
      A cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-; leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lact onised by con; densation with the alcoholic hydroxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71977

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1265.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 204.4±6.0 kJ/mol
Flash Point: 719.1±34.3 °C
Index of Refraction: 1.462
Molar Refractivity: 270.0±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 10.01
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 107.0±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 982.1±3.0 cm3

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