ChemSpider 2D Image | 3',6'-Dihydroxy-3-oxo-N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide | C33H32N4O8S

3',6'-Dihydroxy-3-oxo-N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

  • Molecular FormulaC33H32N4O8S
  • Average mass644.694 Da
  • Monoisotopic mass644.194092 Da
  • ChemSpider ID34559582

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)carbonyl]amino]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
3',6'-Dihydroxy-3-oxo-N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamid [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-3-oxo-N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide [ACD/IUPAC Name]
3',6'-Dihydroxy-3-oxo-N-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}amino)éthyl]-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide [French] [ACD/IUPAC Name]
(3aS,?4S,?6aR)?-N-?[2-?[[(3',?6'-?dihydroxy-?3-?oxospiro[isobenzofur?an-?1(3H)?,?9'-?[9H]?xanthen]?-?5-?yl)?carbonyl]?amino]?ethyl]?hexahydro-?2-?oxo-1H-?Thieno[3,?4-?d]?imidazole-?4-?pentanamide?
1032732-74-3 [RN]
Biotin-4-fluorescein
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 1038.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 157.0±3.0 kJ/mol
    Flash Point: 581.6±34.3 °C
    Index of Refraction: 1.740
    Molar Refractivity: 167.0±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.59
    ACD/KOC (pH 5.5): 609.17
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.96
    ACD/KOC (pH 7.4): 602.11
    Polar Surface Area: 201 Å2
    Polarizability: 66.2±0.5 10-24cm3
    Surface Tension: 89.7±5.0 dyne/cm
    Molar Volume: 414.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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