ChemSpider 2D Image | 3-Hydroxy-6-{[(5Z,13E)-9-hydroxy-2-{[4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]oxy}amino)-3-{[5-(isopropylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-6-methyltetra
hydro-2H-pyran-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-10-yl]oxy}-2-methyltetrahydro-2H-pyran-4-yl 4,5-dimethoxy-2
-[(2-methoxyacryloyl)amino]benzoate | C59H80N4O22S4

3-Hydroxy-6-{[(5Z,13E)-9-hydroxy-2-{[4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]oxy}amino)-3-{[5-(isopropylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-6-methyltetra hydro-2H-pyran-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-10-yl]oxy}-2-methyltetrahydro-2H-pyran-4-yl 4,5-dimethoxy-2 -[(2-methoxyacryloyl)amino]benzoate

  • Molecular FormulaC59H80N4O22S4
  • Average mass1325.540 Da
  • Monoisotopic mass1324.414673 Da
  • ChemSpider ID4940320
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Hydroxy-6-{[(5Z,13E)-9-hydroxy-2-{[4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]oxy}amino)-3-{[5-(isopropylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-6-methyltetra hydro-2H-pyran-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethyliden]-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diin-10-yl]oxy}-2-methyltetrahydro-2H-pyran-4-yl-4,5-dimethoxy-2-[ (2-methoxyacryloyl)amino]benzoat [German] [ACD/IUPAC Name]
3-Hydroxy-6-{[(5Z,13E)-9-hydroxy-2-{[4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]oxy}amino)-3-{[5-(isopropylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-6-methyltetra hydro-2H-pyran-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-10-yl]oxy}-2-methyltetrahydro-2H-pyran-4-yl 4,5-dimethoxy-2 -[(2-methoxyacryloyl)amino]benzoate [ACD/IUPAC Name]
4,5-Diméthoxy-2-[(2-méthoxyacryloyl)amino]benzoate de 3-hydroxy-6-{[(5Z,13E)-9-hydroxy-2-{[4-hydroxy-5-({[4-hydroxy-6-méthyl-5-(méthylsulfanyl)tétrahydro-2H-pyran-2-yl]oxy}amino)-3-{[5-(isopropylamino )-4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-12-[(méthoxycarbonyl)amino]-13-[2-(méthyltrisulfanyl)éthylidène]-11-oxobicyclo[7.3.1]tridéca-1(12),5-diène-3,7-diyn-10-yl ]oxy}-2-méthyltétrahydro-2H-pyran-4-yle [French] [ACD/IUPAC Name]
99674-26-7 [RN]
ESPERAMICIN
Esperamicin A1

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

BMY 28175 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 331.8±0.4 cm3
#H bond acceptors: 26
#H bond donors: 8
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 4
ACD/LogP: 14.25
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 7562.37
ACD/KOC (pH 5.5): 3434.67
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 57774.02
ACD/KOC (pH 7.4): 26239.69
Polar Surface Area: 428 Å2
Polarizability: 131.5±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 924.8±5.0 cm3

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