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    Chemistry

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    Also known as: Dalbavancin (hydrochloride), Ver 001, Ver-001, Dalbavancin hcl, Chembl3301650, Dalbavancin hydrochloride (5:8)
    Molecular Formula
    C88H101Cl3N10O28
    Molecular Weight
    1853.1  g/mol
    InChI Key
    PEXPCJWLNBNBNT-AXKGEONOSA-N
    Dalbavancin
    1 2D Structure

    Dalbavancin

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C88H100Cl2N10O28.ClH/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39;/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121);1H/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+;/m1./s1
    2.1.3 InChI Key
    PEXPCJWLNBNBNT-AXKGEONOSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O.Cl
    2.1.5 Isomeric SMILES
    CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O.Cl
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. A-a-1 Antibiotic

    2. Bi 397

    3. Bi-397

    4. Bi397

    5. Dalbavancin

    6. Dalvance

    7. Mdl 64,397

    8. Mdl-64397

    9. Ver-001

    10. Ver001

    11. Xydalba

    12. Zeven

    2.2.2 Depositor-Supplied Synonyms

    1. Dalbavancin (hydrochloride)

    2. Ver 001

    3. Ver-001

    4. Dalbavancin Hcl

    5. Chembl3301650

    6. Dalbavancin Hydrochloride (5:8)

    7. A-a 1

    8. Cs-3579

    9. Hy-17586

    2.3 Create Date
    2014-12-31
    3 Chemical and Physical Properties
    Molecular Weight 1853.1 g/mol
    Molecular Formula C88H101Cl3N10O28
    Hydrogen Bond Donor Count22
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count22
    Exact Mass1850.585236 g/mol
    Monoisotopic Mass1850.585236 g/mol
    Topological Polar Surface Area573 Ų
    Heavy Atom Count129
    Formal Charge0
    Complexity3740
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of acute bacterial skin and skin structure infections (ABSSSI) in adults.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    5.2 ATC Code

    J01XA04

    API Reference Price

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CHINA,123456 CN","customerAddress":"OLD NO.1\/63, NEW NO.1\/58 PUDUPAKKAM"}]
    11-Feb-2021
    11-Sep-2024
    KGS
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