ChemSpider 2D Image | Phorboxazole A | C53H71BrN2O13

Phorboxazole A

  • Molecular FormulaC53H71BrN2O13
  • Average mass1024.040 Da
  • Monoisotopic mass1022.413940 Da
  • ChemSpider ID8073692
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres


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(1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R,31S)-11-{(1E)-1-[2-({(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-Bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trien-1-yl]-2-hydroxy-4-methoxytetrahydro-2H-pyran-2-yl}methyl)-1,3-oxazol-4-yl]prop-1-en-2-yl}-27-hydroxy-12,31-dimethyl-21-methylene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
(1R,6E,9R,11R,12R,13S,19S,23R,25S,27R,31R)-11-{(1E)-1-[2-({(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-Brom-1-hydroxy-6-methoxy-3-methyl-2,4,8-nonatrien-1-yl]-2-hydroxy-4-methoxytetrahydro-2H-pyran-2-yl}methyl)- ;1,3-oxazol-4-yl]-1-propen-2-yl}-27-hydroxy-12,31-dimethyl-21-methylen-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-on [German] [ACD/IUPAC Name]
(1R,6E,9R,11R,12R,13S,19S,23R,25S,27R,31R)-11-{(1E)-1-[2-({(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-Bromo-1-hydroxy-6-methoxy-3-methyl-2,4,8-nonatrien-1-yl]-2-hydroxy-4-methoxytetrahydro-2H-pyran-2-yl}methyl) ;-1,3-oxazol-4-yl]-1-propen-2-yl}-27-hydroxy-12,31-dimethyl-21-methylene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one [ACD/IUPAC Name]
(1R,6E,9R,11R,12R,13S,19S,23R,25S,27R,31R)-11-{(1E)-1-[2-({(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-Bromo-1-hydroxy-6-méthoxy-3-méthyl-2,4,8-nonatrién-1-yl]-2-hydroxy-4-méthoxytétrahydro-2H-pyran-2-yl}méthyl) ;-1,3-oxazol-4-yl]-1-propén-2-yl}-27-hydroxy-12,31-diméthyl-21-méthylène-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tétraén-15-one [French] [ACD/IUPAC Name]
4,10,14,29,30-Pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one, 11-[(E)-2-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methyl-2,4,8
 -nonatrien-1-yl]tetrahydro-2-hydroxy-4-methoxy-2H-pyran-2-yl]methyl]-4-oxazolyl]-1-methylethenyl]-27-hydroxy-12,31-dimethyl-21-methylene-, (1R,6E,9R,11R,12R,13S,19S,23R,25S,27R,31R)- [ACD/Index Name]
4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one, 11-[(E)-2-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methyl-2,4,8-nonatrien-1-yl]tetrahydro-2-hydroxy-4-methoxy-2H-pyran-2-yl]methyl]-4-oxazolyl]-1-methylethenyl]-27-hydroxy-12,31-dimethyl-21-methylene-, (1R,6E,9R,11R,12R,13S,16Z,19S,23R,25S,27R,31S)-
Phorboxazole A
165883-76-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1044.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.1±3.0 kJ/mol
Flash Point: 585.6±37.1 °C
Index of Refraction: 1.597
Molar Refractivity: 262.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26354.80
ACD/KOC (pH 5.5): 50819.61
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26355.01
ACD/KOC (pH 7.4): 50820.00
Polar Surface Area: 194 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 769.8±5.0 cm3

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