ChemSpider 2D Image | Purpurin 18 | C33H32N4O5

Purpurin 18

  • Molecular FormulaC33H32N4O5
  • Average mass564.631 Da
  • Monoisotopic mass564.237244 Da
  • ChemSpider ID16736724

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Purpurin 18
25465-77-4 [RN]
3-[(1E,10Z,15Z,19Z,22S,23S)-12-Ethyl-13,18,22,27-tetramethyl-3,5-dioxo-17-vinyl-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19,21(2 4)-decaen-23-yl]propanoic acid [ACD/IUPAC Name]
3-[(1E,10Z,15Z,19Z,22S,23S)-12-Ethyl-13,18,22,27-tetramethyl-3,5-dioxo-17-vinyl-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19,21(2 4)-decaen-23-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1E,10Z,15Z,19Z,22S,23S)-12-éthyl-13,18,22,27-tétraméthyl-3,5-dioxo-17-vinyl-4-oxa-8,24,25,26-tétraazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,1 9,21(24)-décaén-23-yl]propanoïque [French] [ACD/IUPAC Name]
Purpurin a
Purpurin-18
3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499696/
MFCD00672303 [MDL number]

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

PP-18 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 1046.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 160.3±3.0 kJ/mol
    Flash Point: 586.5±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 155.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 138 Å2
    Polarizability: 61.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 429.8±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement