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    Calicheamicin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Calicheamicin, 108212-75-5, Calicheamicin gamma1, Calicheamicin y1, Ex-a2429, Cs-5320
    Molecular Formula
    C55H74IN3O21S4
    Molecular Weight
    1368.4  g/mol
    InChI Key
    HXCHCVDVKSCDHU-GPCZLZLMSA-N
    Enediyne aminoglycosides derived from the bacterium MICROMONOSPORA ECHINOSPORA that are used as antineoplastic antibiotics. They bind to DNA in both healthy and tumor cells, resulting in strand scission and cell death.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13Z)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
    2.1.2 InChI
    InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18-/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1
    2.1.3 InChI Key
    HXCHCVDVKSCDHU-GPCZLZLMSA-N
    2.1.4 Canonical SMILES
    CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O
    2.1.5 Isomeric SMILES
    CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C/CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Calicheamicin

    2. Calicheamicins

    3. Calicheamicin Gamma(1)i

    4. Calichemicin Gamma1

    2.2.2 Depositor-Supplied Synonyms

    1. Calicheamicin

    2. 108212-75-5

    3. Calicheamicin Gamma1

    4. Calicheamicin Y1

    5. Ex-a2429

    6. Cs-5320

    7. Ac-31931

    8. Hy-19609

    2.3 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 1368.4 g/mol
    Molecular Formula C55H74IN3O21S4
    XLogP32
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count24
    Exact Mass1367.27424 g/mol
    Monoisotopic Mass1367.27424 g/mol
    Topological Polar Surface Area410 Ų
    Heavy Atom Count84
    Formal Charge0
    Complexity2500
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antibiotics, Antineoplastic

    Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

    Mutagens

    Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes. (See all compounds classified as Mutagens.)