ChemSpider 2D Image | 2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-Carboxyvinyl)-1-hydroxy-4a-methyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-4a-methyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]acrylic acid | C30H38O7

2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-Carboxyvinyl)-1-hydroxy-4a-methyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-4a-methyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]acrylic acid

  • Molecular FormulaC30H38O7
  • Average mass510.618 Da
  • Monoisotopic mass510.261749 Da
  • ChemSpider ID22912952

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-Carboxyvinyl)-1-hydroxy-4a-methyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-4a-methyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]acrylic acid [ACD/IUPAC Name]
2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-Carboxyvinyl)-1-hydroxy-4a-methyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]ethyl}-4a-methyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalinyl]acrylsäu re [German] [ACD/IUPAC Name]
2-Naphthaleneacetic acid, 8-[2-[(1S,4aS,7R,8aS)-7-(1-carboxyethenyl)-1,2,4a,5,6,7,8,8a-octahydro-4a-methyl-2-oxo-1-naphthalenyl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-8-hydroxy-4a-methyl-α-methylene-7 -oxo-, (2R,4aS,8aR)- [ACD/Index Name]
Acide 2-[(2R,4aS,8S,8aS)-8-{2-[(4aS,7R,8aR)-7-(1-carboxyvinyl)-1-hydroxy-4a-méthyl-2-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]éthyl}-4a-méthyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-2-naphtalényl]acry lique [French] [ACD/IUPAC Name]
2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid
BRD-A57355609-001-01-0
Compound NP-001377

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.6±6.0 kJ/mol
Flash Point: 412.7±29.4 °C
Index of Refraction: 1.567
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 9.57
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 415.3±3.0 cm3

Click to predict properties on the Chemicalize site


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