ChemSpider 2D Image | (12S,25R)-5,20,31-Trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol | C37H40N2O6

(12S,25R)-5,20,31-Trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol

  • Molecular FormulaC37H40N2O6
  • Average mass608.723 Da
  • Monoisotopic mass608.288635 Da
  • ChemSpider ID17461051

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(12S,25R)-5,20,31-Trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol [ACD/IUPAC Name]
(12S,25R)-5,20,31-Trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodecaen-4-ol [German] [ACD/IUPAC Name]
(12S,25R)-5,20,31-Triméthoxy-11,26-diméthyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,14,16,19(34),20,22,29,32,35-dodécaén-4-ol [French] [ACD/IUPAC Name]
19879-48-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 727.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.9±3.0 kJ/mol
    Flash Point: 393.5±32.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 173.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 215.35
    ACD/KOC (pH 7.4): 1053.88
    Polar Surface Area: 73 Å2
    Polarizability: 68.7±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 505.6±3.0 cm3

    Click to predict properties on the Chemicalize site


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