ChemSpider 2D Image | N-(3-Hydroxyhexadecanoyl)-L-alpha-glutamyl-N-[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-2-butanyl]-22-(2-carboxyethyl)-7-(4-hydroxybenzyl)-25-[(1S)-1-hydroxyethyl]-19-methyl-3,6 ,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0~13,17~]tetratriaconta-1(32),30,33-trien-28-yl]-D-ornithinamide | C72H110N12O20

N-(3-Hydroxyhexadecanoyl)-L-α-glutamyl-N-[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-2-butanyl]-22-(2-carboxyethyl)-7-(4-hydroxybenzyl)-25-[(1S)-1-hydroxyethyl]-19-methyl-3,6 ,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.013,17]tetratriaconta-1(32),30,33-trien-28-yl]-D-ornithinamide

  • Molecular FormulaC72H110N12O20
  • Average mass1463.712 Da
  • Monoisotopic mass1462.795898 Da
  • ChemSpider ID35518574

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

D-Ornithinamide, N-(3-hydroxy-1-oxohexadecyl)-L-α-glutamyl-N-[(3S,6S,9S,17R,20S,23S,26R,31aS)-3-(3-amino-3-oxopropyl)-23-(2-carboxyethyl)-1,2,3,4,5,6,7,8,9,10,16,17,18,19,20,21,22,23,24,25,26,27,2 9,30,31,31a-hexacosahydro-20-[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-26-methyl-9-[(1R)-1-methylpropyl]-1,4,7,10,18,21,24,27-octaoxo-12,15-ethenopyrrolo[2,1-l][1,4,7,10,13,16,19,22]oxaheptaaz acyclononacosin-17-yl]- [ACD/Index Name]
N-(3-Hydroxyhexadecanoyl)-L-α-glutamyl-N-[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-2-butanyl]-22-(2-carboxyethyl)-7-(4-hydroxybenzyl)-25-[(1S)-1-hydroxyethyl]-19-methyl-3,6 ,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.013,17]tetratriaconta-1(32),30,33-trien-28-yl]-D-ornithinamid [German] [ACD/IUPAC Name]
N-(3-Hydroxyhexadecanoyl)-L-α-glutamyl-N-[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-2-butanyl]-22-(2-carboxyethyl)-7-(4-hydroxybenzyl)-25-[(1S)-1-hydroxyethyl]-19-methyl-3,6 ,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.013,17]tetratriaconta-1(32),30,33-trien-28-yl]-D-ornithinamide [ACD/IUPAC Name]
N-(3-Hydroxyhexadecanoyl)-L-α-glutamyl-N-[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-2-butanyl]-22-(2-carboxyéthyl)-7-(4-hydroxybenzyl)-25-[(1S)-1-hydroxyéthyl]-19-méthyl-3,6 ,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.013,17]tétratriaconta-1(32),30,33-trién-28-yl]-D-ornithinamide [French] [ACD/IUPAC Name]
(4S)-4-{[(1R)-4-AMINO-1-{[(4S,7S,10S,13S,19R,22S,25S,28R)-4-[(2R)-BUTAN-2-YL]-10-(2-CARBAMOYLETHYL)-22-(2-CARBOXYETHYL)-25-[(1S)-1-HYDROXYETHYL]-7-[(4-HYDROXYPHENYL)METHYL]-19-METHYL-3,6,9,12,18,21,24,27-OCTAOXO-2-OXA-5,8,11,17,20,23,26-HEPTAAZATRICYCLO[28.2.2.0–,–?]TETRATRIACONTA-1(32),30,33-TRIEN-28-YL]CARBAMOYL}BUTYL]CARBAMOYL}-4-(3-HYDROXYHEXADECANAMIDO)BUTANOIC ACID
102577-03-7 [RN]
Fengycin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1693.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 281.3±3.0 kJ/mol
Flash Point: 978.1±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 380.0±0.4 cm3
#H bond acceptors: 32
#H bond donors: 18
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 513 Å2
Polarizability: 150.6±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 1106.0±5.0 cm3

Click to predict properties on the Chemicalize site


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