ChemSpider 2D Image | (1R,1'R,2'R,3'R,11'R,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.1~3,11~.0~ 2,13~.0~4,9~.0~15,23~.0~16,20~]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate | C39H43N3O11S

(1R,1'R,2'R,3'R,11'R,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.0 2,13.04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate

  • Molecular FormulaC39H43N3O11S
  • Average mass761.837 Da
  • Monoisotopic mass761.261841 Da
  • ChemSpider ID64859967

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,1'R,2'R,3'R,11'R,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.0 2,13.04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate [ACD/IUPAC Name]
114899-77-3 [RN]
MFCD00874849
Trabectedin [INN] [Wiki]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.732
    Molar Refractivity: 195.7±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 78.95
    ACD/KOC (pH 5.5): 703.92
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.30
    ACD/KOC (pH 7.4): 1054.74
    Polar Surface Area: 194 Å2
    Polarizability: 77.6±0.5 10-24cm3
    Surface Tension: 87.2±5.0 dyne/cm
    Molar Volume: 489.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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