Cas no 102604-78-4 (Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester)

Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester structure
102604-78-4 structure
Product Name:Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester
CAS No:102604-78-4
MF:C43H64O17
MW:852.958075523376
CID:172305
PubChem ID:6443468
Update Time:2025-04-19

Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester Chemical and Physical Properties

Names and Identifiers

    • Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester
    • (5Z,13Z)-25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1<sup>3,7</sup>.1<sup>11,15</sup>]nonacos-8-en-12-yl butanoate
    • Bryostatin 9
    • Butanoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-
    • Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydro...
    • Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,1
    • 20-O-Butyryl-20-O-de(1-oxo-2,4-octadienyl)bryostatin 1
    • Butanoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo21.3.1.13,7.111,15nonacos-8-en-12-yl
    • 102604-78-4
    • DTXSID40861056
    • [(5Z,8E,13Z)-25-Acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] butanoate
    • Inchi： 1S/C43H64O17/c1-10-11-35(47)58-39-27(18-37(49)54-9)17-30-21-33(24(2)44)57-38(50)20-28(46)19-31-22-34(55-25(3)45)41(6,7)42(51,59-31)23-32-15-26(16-36(48)53-8)14-29(56-32)12-13-40(4,5)43(39,52)60-30/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12+,26-16+,27-18-
    • InChI Key： LJHLORJKOHOIPQ-AOERLSPASA-N
    • SMILES： O1C2CC(CC(=O)OC(C(C)O)CC3C/C(=C/C(=O)OC)/C(C(C(C)(C)C=CC4C/C(=C\C(=O)OC)/CC(CC1(C(C)(C)C(C2)OC(C)=O)O)O4)(O)O3)OC(CCC)=O)O |t:26|

Computed Properties

  • Exact Mass: 852.414351g/mol
  • Monoisotopic Mass: 852.414351g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 17
  • Heavy Atom Count: 60
  • Rotatable Bond Count: 11
  • Complexity: 1670
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 11
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 853g/mol
  • XLogP3: 2.4
  • Topological Polar Surface Area: 240?2

Experimental Properties

  • Density: 1.29
  • Boiling Point: 911.9°Cat760mmHg
  • Flash Point: 262.5°C
  • Refractive Index: 1.558

Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester Related Literature

102604-78-4 (Butanoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester) Related Products

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