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    Chemistry

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    Also known as: 7-o-demethylsirolimus, 16-o-demethylrapamycin, Rapamycin, 7-o-demethyl-, Cj-12263, 7-o-demethyl rapamycin, 2719uahua8
    Molecular Formula
    C50H77NO13
    Molecular Weight
    900.1  g/mol
    InChI Key
    ZHYGVVKSAGDVDY-QQQXYHJWSA-N
    FDA UNII
    2719UAHUA8
    Novolimus
    (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is a natural product found in Actinoplanes with data available.
    1 2D Structure

    Novolimus

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
    2.1.2 InChI
    InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1
    2.1.3 InChI Key
    ZHYGVVKSAGDVDY-QQQXYHJWSA-N
    2.1.4 Canonical SMILES
    CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)O
    2.2 Other Identifiers
    2.2.1 UNII
    2719UAHUA8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 7-o-demethylsirolimus

    2. 16-o-demethylrapamycin

    3. Rapamycin, 7-o-demethyl-

    4. Cj-12263

    5. 7-o-demethyl Rapamycin

    6. 2719uahua8

    7. 7-o-demethyl Cypher

    8. 7-o-demethylrapamycin

    9. 16-o-demethylsirolimus

    10. N-929-89b

    11. 151519-50-5

    12. 7-o-demethyl Rapammune

    13. Novolimus (80%)

    14. Unii-2719uahua8

    15. Schembl7715643

    16. Chembl3544688

    17. 7-o-demethyl Rapamycin (~80%)

    18. Cj12263

    19. Cj 12263

    20. Hy-123691

    21. Cs-0084352

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 900.1 g/mol
    Molecular Formula C50H77NO13
    XLogP35.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count5
    Exact Mass899.53949151 g/mol
    Monoisotopic Mass899.53949151 g/mol
    Topological Polar Surface Area206 Ų
    Heavy Atom Count64
    Formal Charge0
    Complexity1740
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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