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    Chemistry

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    Also known as: Mmae, 474645-27-7, Schembl16645126, Ex-a636, Monomethyl auristatin e (vedotin), Akos032947340
    Molecular Formula
    C39H67N5O7
    Molecular Weight
    718.0  g/mol
    InChI Key
    DASWEROEPLKSEI-AWNAIHLBSA-N
    Monomethyl Auristatin E
    1 2D Structure

    Monomethyl Auristatin E

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
    2.1.2 InChI
    InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1
    2.1.3 InChI Key
    DASWEROEPLKSEI-AWNAIHLBSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC
    2.1.5 Isomeric SMILES
    CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Mmae

    2. 474645-27-7

    3. Schembl16645126

    4. Ex-a636

    5. Monomethyl Auristatin E (vedotin)

    6. Akos032947340

    7. D09691

    2.3 Create Date
    2011-08-02
    3 Chemical and Physical Properties
    Molecular Weight 718.0 g/mol
    Molecular Formula C39H67N5O7
    XLogP34.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass717.50404949 g/mol
    Monoisotopic Mass717.50404949 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API Reference Price

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    [{"dataSource":"API Import","activeIngredients":"","year":"2022","qtr":"Q3","strtotime":1660674600,"product":"MMAE (MONOMETHYL AURISTATIN E)","address":"Plot No 5 & 6\/1, Savli G.I.D.C. Est Savli Vadodara Highway, Manjusar Va","city":"BARODA","supplier":"SHANGHAI KAIXIN PHARMACEUTICAL","supplierCountry":"CHINA","foreign_port":"NA","customer":"SUN PHARMACEUTICAL INDUSTRIES LIMITED","customerCountry":"INDIA","quantity":"0.01","actualQuantity":"10","unit":"GMS","unitRateFc":"318","totalValueFC":"3207.3","currency":"USD","unitRateINR":"25519.5","date":"17-Aug-2022","totalValueINR":"255195","totalValueInUsd":"3207.3","indian_port":"BOMBAY AIR","hs_no":"29349990","bill_no":"2046208","productDescription":"API","marketType":"REGULATED MARKET","country":"CHINA","selfForZScoreResived":"Pharma Grade","supplierPort":"NA","supplierAddress":"","customerAddress":"Plot No 5 & 6\/1, Savli G.I.D.C. Est Savli Vadodara Highway, Manjusar Va"},{"dataSource":"API Import","activeIngredients":"","year":"2024","qtr":"Q3","strtotime":1720636200,"product":"VCMMAE (INTERMEDIATE) FOR R&D PURPOSE","address":"307, 3RD FLOOR, STUDIO COMPLEX","city":"AHMEDABAD","supplier":"SHANGHAI KAIXIN PHARMACEUTICALS ","supplierCountry":"CHINA","foreign_port":"SHANGHAI","customer":"K KYEMISTRY INDIA ","customerCountry":"INDIA","quantity":"0.02","actualQuantity":"15","unit":"GMS","unitRateFc":"1000","totalValueFC":"15154.1","currency":"USD","unitRateINR":"84450","date":"11-Jul-2024","totalValueINR":"1266750","totalValueInUsd":"15154.1","indian_port":"Bombay Air","hs_no":"29339990","bill_no":"4447798","productDescription":"Intermediate","marketType":"REGULATED MARKET","country":"CHINA","selfForZScoreResived":"Pharma Grade","supplierPort":"SHANGHAI","supplierAddress":"AREA A, 1ST FLOOR, BUILDING 8, NO.15, NO. 16, LANE 1999, ZHANGHENG ROAD (SHANGHAI) PILOT FREE TRADE ZONE China","customerAddress":"307, 3RD FLOOR, STUDIO COMPLEX"}]
    17-Aug-2022
    11-Jul-2024
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