ChemSpider 2D Image | (2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-N-{2-[(3-phenylpropanoyl)amino]ethyl}-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide | C40H52N2O4

(2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-N-{2-[(3-phenylpropanoyl)amino]ethyl}-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide

  • Molecular FormulaC40H52N2O4
  • Average mass624.852 Da
  • Monoisotopic mass624.392700 Da
  • ChemSpider ID129183605

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-N-{2-[(3-phenylpropanoyl)amino]ethyl}-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picencarboxamid [German] [ACD/IUPAC Name]
(2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-N-{2-[(3-phenylpropanoyl)amino]ethyl}-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide [ACD/IUPAC Name]
(2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-N-{2-[(3-phénylpropanoyl)amino]éthyl}-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxamide [French] [ACD/IUPAC Name]
2-Picenecarboxamide, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-N-[2-[(1-oxo-3-phenylpropyl)amino]ethyl]-, (2R,4aS,6aS,12bR,14aS,14bR)- [ACD/Index 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: 865.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 477.1±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 181.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 7.45
ACD/BCF (pH 5.5): 271351.50
ACD/KOC (pH 5.5): 269649.13
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 255553.69
ACD/KOC (pH 7.4): 253950.41
Polar Surface Area: 96 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 525.6±5.0 cm3

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