ChemSpider 2D Image | (21S)-10,14,15-Trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1~7,11~.1~13,17~.1~23,27~.0~3,8~.0~21,35~]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol | C36H36N2O6

(21S)-10,14,15-Trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol

  • Molecular FormulaC36H36N2O6
  • Average mass592.681 Da
  • Monoisotopic mass592.257324 Da
  • ChemSpider ID22870667

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(21S)-10,14,15-Trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol [ACD/IUPAC Name]
(21S)-10,14,15-Trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol [German] [ACD/IUPAC Name]
(21S)-10,14,15-Triméthoxy-20-méthyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridécaén-26-ol [French] [ACD/IUPAC Name]
3729-83-7 [RN]
MCULE-1418546542
MolPort-001-728-133
STOCK1N-09147

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 726.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 393.2±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 164.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 16.33
    ACD/KOC (pH 5.5): 73.42
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 850.66
    ACD/KOC (pH 7.4): 3824.45
    Polar Surface Area: 82 Å2
    Polarizability: 65.3±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 453.1±7.0 cm3

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