Cas no 115183-39-6 (calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name))

calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name) structure
115183-39-6 structure
Product Name:calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name)
CAS No:115183-39-6
MF:C52H86CaO18
MW:1039.30645799637
CID:1203994
Update Time:2024-08-02

calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name) Chemical and Physical Properties

Names and Identifiers

    • calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name)
    • calcium b<wbr>
    • Calciumbi<wbr>
    • LogP
    • Bactroban nasal
    • Brl 4910f
    • Calcium mupirocin
    • L-Talo-non-2-enoic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-3-methyl-, 8-carboxyoctyl ester, calcium salt (2:1), (2E,8(2S,3S(1S,2S)))-
    • L-Talo-non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-(((2S,3S)-3-((1S,2S)-2-hydroxy-1-methylpropyl)oxiranyl)methyl)-3-methyl-, 8-carboxyoctyl ester, calium salt (2:1), (2E)-
    • Nonanoic acid, 9-((3-methyl-1-oxo-4-(tetrahydro-3,4-dihydroxy-5-((3-(2-hydroxy-1-methylpropyl)oxiranyl)methyl)-2H-pyran-2-yl)-2-butenyl)oxy)-, calcium salt (2:1) (2S-(2alpha(E),3beta,4beta,5alpha(2R*,3R*(1R*,2R*))))-
    • Inchi： 1S/2C26H44O9.Ca/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;;+2/p-2/b2*16-13+;/t2*17-,18-,19-,20?,21-,24+,25-,26-;/m00./s1
    • InChI Key： HAXVBVDETFUQGV-ZGEMSXPFSA-L
    • SMILES： [Ca+2].C([O-])(=O)CCCCCCCCOC(=O)/C=C(\C)/CC1[C@H](O)[C@H](O)[C@@H](C[C@H]2[C@H]([C@H]([C@@H](O)C)C)O2)CO1.C([O-])(=O)CCCCCCCCOC(=O)/C=C(\C)/CC1[C@H](O)[C@H](O)[C@@H](C[C@H]2[C@H]([C@H]([C@@H](O)C)C)O2)CO1

Computed Properties

  • Exact Mass: 1038.544007
  • Monoisotopic Mass: 1038.544007
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 71
  • Rotatable Bond Count: 32
  • Complexity: 689
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 16
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 298

Experimental Properties

  • Boiling Point: 672.3°C at 760 mmHg
  • Flash Point: 216.5°C

calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name) Related Literature

115183-39-6 (calcium bis[9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate] (non-preferred name)) Related Products

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