Found 16 results

Search term: MF = 'C_{39}H_{54}N_{2}O_{3}'
ChemSpider 2D Image | 3-Phenyl-N-{2-[(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-tetramethyl-3'-oxo-2',3,3',3a,5,5',6,6',6a',6b',7,7',7a,8',10',12',12a',12b'-octadecahydro-1'H,4H-spiro[furo[3,2-b]pyridine-2,9'-na phtho[2,1-a]azulen]-4-yl]ethyl}propanamide | C39H54N2O3

3-Phenyl-N-{2-[(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-tetramethyl-3'-oxo-2',3,3',3a,5,5',6,6',6a',6b',7,7',7a,8',10',12',12a',12b'-octadecahydro-1'H,4H-spiro[furo[3,2-b]pyridine-2,9'-na phtho[2,1-a]azulen]-4-yl]ethyl}propanamide

  • Molecular FormulaC39H54N2O3
  • Average mass598.858 Da
  • Monoisotopic mass598.413452 Da
  • ChemSpider ID9709277

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3-Phenyl-N-{2-[(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-tetramethyl-3'-oxo-2',3,3',3a,5,5',6,6',6a',6b',7,7',7a,8',10',12',12a',12b'-octadecahydro-1'H,4H-spiro[furo[3,2-b]pyridine-2,9'-na phtho[2,1-a]azulen]-4-yl]ethyl}propanamide [ACD/IUPAC Name]
Benzenepropanamide, N-[2-[(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-2',3,3',3a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-octadecahydro-3,6,11',12'b-tetramethyl-3'-oxospiro[furo[3,2-b]pyridine-2(4H ),9'(1'H)-naphth[2,1-a]azulen]-4-yl]ethyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506708/
N-{2-[(1'S,2S,2'R,3R,3aS,6S,7aR,10'S,11'S)-2',3,6,16'-tetramethyl-5'-oxo-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.8.0.02,7.011,17]octadecane]-6',16'-dien-4-yl]ethyl}-3-phenylpropanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 766.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 417.3±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 175.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 367.84
ACD/KOC (pH 5.5): 341.15
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 7496.60
ACD/KOC (pH 7.4): 6952.69
Polar Surface Area: 59 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 517.6±5.0 cm3

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