ChemSpider 2D Image | 5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyl
oxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate | C56H71N9O23S

5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyl oxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate

  • Molecular FormulaC56H71N9O23S
  • Average mass1270.274 Da
  • Monoisotopic mass1269.438354 Da
  • ChemSpider ID21106351
  • 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-hydroxy-3-(sulfooxy)phenyl]ethyl]tetracosahydro-β,2,11,12,15-pentahydroxy-6-[(1S)-1 -hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]amino]-, (βR,2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)- [ACD/Index Name]
5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyl oxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate [ACD/IUPAC Name]
5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyl oxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de 5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tétrahydroxy-6-[(1S)-1-hydroxyéthyl]-16-méthyl-5,8,14,19,22,25-hexaoxo -9-[(4-{5-[4-(pentyloxy)phényl]-1,2-oxazol-3-yl}benzoyl)amino]tétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-23-yl}-1,2-dihydroxyéthyl]-2-hydroxyphényle [French] [ACD/IUPAC Name]
235114-32-6 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 305.0±0.4 cm3
#H bond acceptors: 32
#H bond donors: 17
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -7.49
ACD/LogD (pH 5.5): -10.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 519 Å2
Polarizability: 120.9±0.5 10-24cm3
Surface Tension: 104.7±5.0 dyne/cm
Molar Volume: 783.4±5.0 cm3

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