ChemSpider 2D Image | 2-[(6aR,7S,9aS,11S,13aS)-11-Acetoxy-5-hydroxy-6a,7,10,10-tetramethyl-3-oxo-1,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-2H-benzo[8,8a]chromeno[2,3-e]isoindol-2-yl]-3-methylbutanoic acid | C30H41NO7

2-[(6aR,7S,9aS,11S,13aS)-11-Acetoxy-5-hydroxy-6a,7,10,10-tetramethyl-3-oxo-1,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-2H-benzo[8,8a]chromeno[2,3-e]isoindol-2-yl]-3-methylbutanoic acid

  • Molecular FormulaC30H41NO7
  • Average mass527.649 Da
  • Monoisotopic mass527.288330 Da
  • ChemSpider ID9278533

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2-[(6aR,7S,9aS,11S,13aS)-11-Acetoxy-5-hydroxy-6a,7,10,10-tetramethyl-3-oxo-1,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-2H-benzo[8,8a]chromeno[2,3-e]isoindol-2-yl]-3-methylbutanoic acid [ACD/IUPAC Name]
2-[(6aR,7S,9aS,11S,13aS)-11-Acetoxy-5-hydroxy-6a,7,10,10-tetramethyl-3-oxo-1,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-2H-benzo[8,8a]chromeno[2,3-e]isoindol-2-yl]-3-methylbutansäure [German] [ACD/IUPAC Name]
2H-Naphtho[1',8a':5,6]pyrano[2,3-e]isoindole-2-acetic acid, 11-(acetyloxy)-1,3,6,6a,7,8,9,9a,10,11,12,13-dodecahydro-5-hydroxy-6a,7,10,10-tetramethyl-α-(1-methylethyl)-3-oxo-, (6aR,7S,9aS,11S,13aS )- [ACD/Index Name]
Acide 2-[(6aR,7S,9aS,11S,13aS)-11-acétoxy-5-hydroxy-6a,7,10,10-tétraméthyl-3-oxo-1,3,6,6a,7,8,9,9a,10,11,12,13-dodécahydro-2H-benzo[8,8a]chroméno[2,3-e]isoindol-2-yl]-3-méthylbutanoïque [French] [ACD/IUPAC Name]
SQ-02-S-V1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.2±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 133.45
ACD/KOC (pH 5.5): 297.55
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 4.45
ACD/KOC (pH 7.4): 9.91
Polar Surface Area: 113 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 411.6±5.0 cm3

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