ChemSpider 2D Image | (4R,5R,8R,9S,11R)-2-({[(3S,3aR,5R,7R,7aS)-3,7-Dimethylhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C29H42O6

(4R,5R,8R,9S,11R)-2-({[(3S,3aR,5R,7R,7aS)-3,7-Dimethylhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID34522315

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(4R,5R,8R,9S,11R)-2-({[(3S,3aR,5R,7R,7aS)-3,7-Dimethylhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(4R,5R,8R,9S,11R)-2-({[(3S,3aR,5R,7R,7aS)-3,7-Dimethylhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(3S,3aR,5R,7R,7aS)-hexahydro-3,7-dimethyl-2H-furo[2,3-c]pyran-5-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, ( 1R,4S,4aR,7R,7aR)- [ACD/Index Name]
Acide (4R,5R,8R,9S,11R)-2-({[(3S,3aR,5R,7R,7aS)-3,7-diméthylhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}méthyl)-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 190.1±23.6 °C
Index of Refraction: 1.567
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 47.69
ACD/KOC (pH 5.5): 187.00
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.90
Polar Surface Area: 82 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

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