ChemSpider 2D Image | 2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]butanoic acid | C30H41NO4

2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]butanoic acid

  • Molecular FormulaC30H41NO4
  • Average mass479.651 Da
  • Monoisotopic mass479.303558 Da
  • ChemSpider ID88297266

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]butanoic acid [ACD/IUPAC Name]
2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]butansäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, α-ethyl-6-[(1E,3E)-1-ethyl-4-[(3aR,4S,7aS)-2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl]-1,3-butadien-1-yl]tetrahydro-5-methyl-, (2R,5S,6R)- [ACD/Index Name]
Acide 2-[(2R,5S,6R)-5-méthyl-6-{(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-indén-5-yl]-3,5-hexadién-3-yl}tétrahydro-2H-pyran-2-yl]butanoïque [French] [ACD/IUPAC Name]
112303-17-0 [RN]
129966-45-6 [RN]
Cafamycin
Kapurimycin A3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 6621.54
ACD/KOC (pH 5.5): 8813.56
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 106.40
ACD/KOC (pH 7.4): 141.62
Polar Surface Area: 79 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 421.5±3.0 cm3

Click to predict properties on the Chemicalize site


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