ChemSpider 2D Image | 3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-Amino-2-oxoethyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydropyrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propanoic acid | C65H85N11O13

3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-Amino-2-oxoethyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydropyrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propanoic acid

  • Molecular FormulaC65H85N11O13
  • Average mass1228.436 Da
  • Monoisotopic mass1227.632813 Da
  • ChemSpider ID398608
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-Amino-2-oxoethyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydropyrrolo [2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propanoic acid [ACD/IUPAC Name]
3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-Amino-2-oxoethyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydropyrrolo [2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propansäure [German] [ACD/IUPAC Name]
3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-Amino-2-oxoethyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydropyrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propanoic acid
Acide 3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-8-(2-amino-2-oxoéthyl)-19-(3-aminopropyl)-3,6,25-tribenzyl-13-(4-hydroxybenzyl)-22-isobutyl-16-isopropyl-1,4,7,10,14,17,20,23,26-nonaoxotriacontahydrop yrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosin-11-yl]propanoïque [French] [ACD/IUPAC Name]
pyrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosine-11-propanoic acid, 19-(3-aminopropyl)-3,6,7,8,11,12,13,16,19,22,25,26,28,29,30,30a-hexadecahydro-1,4,10,14,17,20,23-heptahydroxy-8-(2-hydroxy-2-iminoethyl)-13-[(4-hydroxyphenyl)methyl]-16-(1-methylethyl)-22-(2-methylpropyl)-7,26-dioxo-3,6,25-tris(phenylmethyl)-, (1E,3S,4E,6R,8S,9E,11S,13S,14E,16S,17E,19S,20E,22S,23E,25R,30aS)-
Pyrrolo[2,1-f][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosine-11-propanoic acid, 8-(2-amino-2-oxoethyl)-19-(3-aminopropyl)triacontahydro-13-[(4-hydroxyphenyl)methyl]-16-(1-methylethyl)-22-(2-methylpro pyl)-1,4,7,10,14,17,20,23,26-nonaoxo-3,6,25-tris(phenylmethyl)-, (3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)- [ACD/Index Name]
1404-88-2 [RN]
2-Tyrothricine
Cyclic (-Val-Orn-Leu-D-Phe-Pro-Phe-D-Phe-Asn-Glu-Tyr-) Tyrocidine A & (HCO-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-NHCH2CH2OH, ILe-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-NHCH2CH2OH) Gramicidin A

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

AIDS002004 [DBID]
AIDS-002004 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1516.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.3±3.0 kJ/mol
Flash Point: 871.0±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 331.1±0.4 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 380 Å2
Polarizability: 131.3±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 924.5±5.0 cm3

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