ChemSpider 2D Image | Surfactin C | C53H93N7O13

Surfactin C

  • Molecular FormulaC53H93N7O13
  • Average mass1036.345 Da
  • Monoisotopic mass1035.683105 Da
  • ChemSpider ID391754

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Surfactin C
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-21-propanoic acid, 9-(carboxymethyl)-12-(1-methylethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-, (3S,6R ,9S,12S,15R,18S,21S,25R)- [ACD/Index Name]
24730-31-2 [RN]
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propa noic acid [ACD/IUPAC Name]
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propa nsäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxyméthyl)-3,6,15,18-tétraisobutyl-12-isopropyl-25-(10-méthylundécyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl ]propanoïque [French] [ACD/IUPAC Name]
surfactin [Wiki]
1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-21-propanoic acid, 9-(carboxymethyl)-12-(1-methylethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-, (3S,6R,9S,12S,15R,18S,21S,25R)-
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12043 [DBID]
  • Miscellaneous

    • Chemical Class:

      A cyclodepsipeptide that is <element>N</element>-[(3<stereo>R</stereo>)-3-hydroxy-13-methyltetradecanoyl]-<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 c ondensation with the alcoholic hydroxy group. ChEBI CHEBI:71978
      A cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-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 condensation with the alcoholic hydroxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71978

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 1268.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 205.0±6.0 kJ/mol
Flash Point: 720.8±34.3 °C
Index of Refraction: 1.462
Molar Refractivity: 274.6±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 16.77
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 108.9±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 998.6±3.0 cm3

Click to predict properties on the Chemicalize site


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