ChemSpider 2D Image | aculeacin A | C51H82N8O17

aculeacin A

  • Molecular FormulaC51H82N8O17
  • Average mass1079.240 Da
  • Monoisotopic mass1078.579834 Da
  • ChemSpider ID30791440

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

1H-Dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-20-propanamide, 23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-β,2,11,12,15-pentahydroxy-6-[(1R)-1-hydroxyethyl ]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(1-oxohexadecyl)amino]-, (βR,2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)- [ACD/Index Name]
aculeacin A
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5, 8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}hexadecanamid [German] [ACD/IUPAC Name]
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5, 8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}hexadecanamide [ACD/IUPAC Name]
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphényl)éthyl]-2,11,12,15-tétrahydroxy-6-[(1R)-1-hydroxyéthyl]-16-méthyl-5, 8,14,19,22,25-hexaoxotétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}hexadécanamide [French] [ACD/IUPAC Name]
58814-86-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1445.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 231.5±3.0 kJ/mol
Flash Point: 827.9±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 273.1±0.4 cm3
#H bond acceptors: 25
#H bond donors: 16
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.14
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 411 Å2
Polarizability: 108.3±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 770.0±5.0 cm3

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