ChemSpider 2D Image | 1-((4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)pneumocandin B0 | C52H88N10O15

1-((4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)pneumocandin B0

  • Molecular FormulaC52H88N10O15
  • Average mass1093.313 Da
  • Monoisotopic mass1092.643066 Da
  • ChemSpider ID13180298
  • defined stereocentres - 14 of 16 defined stereocentres


More details:






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

1-((4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)pneumocandin B0
162808-62-0 [RN]
N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-Aminoethyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5, 8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamid [German] [ACD/IUPAC Name]
N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-Aminoethyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5, 8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide [ACD/IUPAC Name]
N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-Aminoéthyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphényl)éthyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyéthyl]-5, 8,14,19,22,25-hexaoxotétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-10,12-diméthyltétradécanamide [French] [ACD/IUPAC Name]
N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-Aminoethyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide
Tetradecanamide, N-[(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-2,11,15-trihyd roxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-10,12-dimethyl- [ACD/Index Name]
tetradecanamide, N-[(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1S)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-10,12-dimethyl-
(4R,5S)-5-((2-Aminoethyl)amino)-N2-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-
3-hydroxy-L-proline Cyclic (6®1)-Peptide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1408.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 224.4±3.0 kJ/mol
Flash Point: 805.4±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 283.3±0.4 cm3
#H bond acceptors: 25
#H bond donors: 18
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -5.05
ACD/LogD (pH 5.5): -8.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 412 Å2
Polarizability: 112.3±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 803.4±5.0 cm3

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