ChemSpider 2D Image | (4R,5R,8R)-2-({[(3R,5S)-1-Benzyl-5-methyl-3-pyrrolidinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C32H43NO4

(4R,5R,8R)-2-({[(3R,5S)-1-Benzyl-5-methyl-3-pyrrolidinyl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC32H43NO4
  • Average mass505.688 Da
  • Monoisotopic mass505.319214 Da
  • ChemSpider ID435317

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(4aR,7R,7aR)-8a-({[(3R,5S)-1-benzyl-5-methylpyrrolidin-3-yl]oxy}methyl)-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid
(4R,5R,8R)-2-({[(3R,5S)-1-Benzyl-5-methyl-3-pyrrolidinyl]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)-2-({[(3R,5S)-1-Benzyl-5-methyl-3-pyrrolidinyl]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-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-8a-[[[(3R,5S)-5-methyl-1-(phenylmethyl)-3-pyrrolidinyl]oxy]methyl]-, (4aR,7R,7aR)- [ACD/Index Name]
Acide (4R,5R,8R)-2-({[(3R,5S)-1-benzyl-5-méthyl-3-pyrrolidinyl]oxy}méthyl)-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
8-[1-benzyl-5-methyl-(3R,5S)-tetrahydro-1H-3-pyrrolyloxymethyl]-1-formyl-10-isopropyl-5-methyl-(2R,5R,6R)-tetracyclo[7.4.0.02,6.08,12]tridec-10-ene-9-carboxylic acid

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

AIDS154296 [DBID]
AIDS-154296 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 35.57
ACD/KOC (pH 5.5): 87.10
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 33.81
ACD/KOC (pH 7.4): 82.80
Polar Surface Area: 67 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 421.4±5.0 cm3

Click to predict properties on the Chemicalize site


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