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    Ecteinascidin 770

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 114899-80-8, [(1r,2r,3r,11s,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline]-22-yl] acetate, ((1r,2r,3r,11s,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro(17,19,28-trioxa-24-thia-13,30-diazaheptacyclo(12.9.6.13,11.02,13.04,9.015,23.016,20)triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline)-22-yl) acetate, ((1r,2r,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro(17,19,28-trioxa-24-thia-13,30-diazaheptacyclo(12.9.6.13,11.02,13.04,9.015,23.016,20)triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline)-22-yl) acetate, Ecteinascidin 770, Ecteinascidin770
    Molecular Formula
    C40H42N4O10S
    Molecular Weight
    770.8  g/mol
    InChI Key
    BGFXHQYUWCGGLL-QWIBJBKUSA-N
    fom the Thai tunicate Ecteinascidia thurstoni; structure in first source
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
    2.1.2 InChI
    InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31+,32+,38+,40+/m0/s1
    2.1.3 InChI Key
    BGFXHQYUWCGGLL-QWIBJBKUSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114899-80-8

    2. [(1r,2r,3r,11s,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline]-22-yl] Acetate

    3. ((1r,2r,3r,11s,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro(17,19,28-trioxa-24-thia-13,30-diazaheptacyclo(12.9.6.13,11.02,13.04,9.015,23.016,20)triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline)-22-yl) Acetate

    4. ((1r,2r,12r,14r,26r)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro(17,19,28-trioxa-24-thia-13,30-diazaheptacyclo(12.9.6.13,11.02,13.04,9.015,23.016,20)triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2h-isoquinoline)-22-yl) Acetate

    5. Ecteinascidin 770

    6. Ecteinascidin770

    7. Chembl448144

    8. Orb1709800

    9. Schembl9765335

    10. Schembl29711393

    11. Bgfxhqyuwcggll-qwibjbkusa-n

    12. Akos040733065

    13. Cs-6236

    14. Ms-31394

    15. Hy-101191

    16. F85510

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 770.8 g/mol
    Molecular Formula C40H42N4O10S
    XLogP33.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area198
    Heavy Atom Count55
    Formal Charge0
    Complexity1550
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1