Cas no 128718-53-6 (3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI))

3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI) structure
128718-53-6 structure
Product Name:3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI)
CAS No:128718-53-6
MF:C48H52N2O19
MW:960.928495407104
CID:145708
PubChem ID:159506
Update Time:2025-04-19

3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI) Chemical and Physical Properties

Names and Identifiers

    • 3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI)
    • 3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acety
    • emarginatine B
    • 19,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-21-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0~1,20~.0~3,23~.0~7,12~]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate (non-preferred name)
    • Evonine, 8-(acetyloxy)-O9-benzoyl-O2,O9-dideacetyl-8-deoxo-O2-((1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl)-, (8beta)-
    • [19,22,24-Triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
    • 128718-53-6
    • Inchi： 1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3
    • InChI Key： OIYGAGDGUHYHMX-UHFFFAOYSA-N
    • SMILES： O1C2(C)COC(C3=CC=CN=C3C(C)C(C)C(=O)OC3C(C(C4(COC(C)=O)C(C(C2C(C14C3(C)O)OC(C)=O)OC(C)=O)OC(C1C=CC=CC=1)=O)OC(C)=O)OC(C1C=CC(N(C)C=1)=O)=O)=O

Computed Properties

  • Exact Mass: 960.31646
  • Monoisotopic Mass: 960.31642743g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 69
  • Rotatable Bond Count: 15
  • Complexity: 2190
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 13
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 273?2

Experimental Properties

  • PSA: 273.06

3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI) Related Literature

Related Categories

128718-53-6 (3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-,(8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22S)-10,13,22-tris(acetyloxy)-12-[(acetyloxy)methyl]-21-(benzoyloxy)-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-14-ylester (9CI)) Related Products

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