Cas no 78338-23-5 (methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate)

methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate structure
78338-23-5 structure
Product Name:methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
CAS No:78338-23-5
MF:C28H34O12
MW:562.562369823456
CID:984179
PubChem ID:54607698
Update Time:2025-04-20

methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate Chemical and Physical Properties

Names and Identifiers

    • methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • BRUCEANTIN,5'-EPOXY
    • NSC 317019
    • DTXSID50714584
    • MC-27-BA
    • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-(2-methyloxiranyl)-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
    • NSC-317019
    • 78338-23-5
    • NSC317019
    • methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-[(E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
    • Picras-3-en-21-oic acid,20-epoxy-3,11,12-trihydroxy-15-[[3-(2-methyloxiranyl)-1-oxo-2-butenyl]oxy]-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
    • Inchi： 1S/C28H34O12/c1-11(26(4)9-37-26)6-16(30)40-19-21-27-10-38-28(21,24(35)36-5)22(33)18(32)20(27)25(3)8-14(29)17(31)12(2)13(25)7-15(27)39-23(19)34/h6,13,15,18-22,31-33H,7-10H2,1-5H3/b11-6+/t13-,15+,18+,19+,20+,21+,22-,25-,26?,27+,28-/m0/s1
    • InChI Key： XIQYXXCKSAARLG-PKJHISBLSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=C(C(C[C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(/C=C(\C)/C1(C)CO1)=O)O)O)=O)O

Computed Properties

  • Exact Mass: 562.20502652g/mol
  • Monoisotopic Mass: 562.20502652g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 6
  • Complexity: 1290
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.2
  • Topological Polar Surface Area: 178?2

methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate Related Literature

78338-23-5 (methyl (11beta,12alpha,13xi,15beta)-3,11,12-trihydroxy-15-{[(2E)-3-(2-methyloxiran-2-yl)but-2-enoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate) Related Products

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