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

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

  • Molecular FormulaC56H71N9O23S
  • Average mass1270.274 Da
  • Monoisotopic mass1269.438354 Da
  • ChemSpider ID8483021

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, tetracosahydro-β,1,2,11,12,15-hexahydroxy-6-(1-hydroxyethyl)-23-[1-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethyl]- 16-methyl-5,8,14,19,22,25-hexaoxo-9-[[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]amino]- [ACD/Index Name]
5-(2-{20-(3-Amino-1-hydroxy-3-oxopropyl)-1,2,11,12,15-pentahydroxy-6-(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-d ipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-2-hydroxyethyl)-2-hydroxyphenyl hydrogen sulfate [ACD/IUPAC Name]
5-(2-{20-(3-Amino-1-hydroxy-3-oxopropyl)-1,2,11,12,15-pentahydroxy-6-(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoyl)amino]tetracosahydro-1H-d ipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-2-hydroxyethyl)-2-hydroxyphenylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de 5-(2-{20-(3-amino-1-hydroxy-3-oxopropyl)-1,2,11,12,15-pentahydroxy-6-(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}-2-hydroxyéthyl)-2-hydroxyphényle [French] [ACD/IUPAC Name]

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

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: -7.17
ACD/LogD (pH 5.5): -10.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.61
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

Click to predict properties on the Chemicalize site


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