Cas no 101391-05-3 (Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)-)

Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)- structure
101391-05-3 structure
Product Name:Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)-
CAS No:101391-05-3
MF:C27H36O11
MW:536.56814956665
CID:147008
PubChem ID:127804
Update Time:2025-04-19

Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)- Chemical and Physical Properties

Names and Identifiers

    • Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)-
    • bruceanol B
    • Bruceanol-B
    • methyl (1beta,8xi,11beta,12alpha,15beta)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-((1-oxopentyl)oxy)-, methyl ester, (1beta,11beta,12alpha,15beta)-
    • 13,20-Epoxy-1β,11β,12α-trihydroxy-2,16-dioxo-15β-[(1-oxopentyl)oxy]picras-3-en-21-oic acid methyl ester
    • methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-hexanoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
    • 101391-05-3
    • DTXSID90906123
    • Inchi： 1S/C27H36O11/c1-5-6-7-8-16(29)38-18-20-26-11-36-27(20,24(34)35-4)22(32)17(30)19(26)25(3)13(10-15(26)37-23(18)33)12(2)9-14(28)21(25)31/h9,13,15,17-22,30-32H,5-8,10-11H2,1-4H3/t13-,15+,17+,18+,19+,20+,21+,22-,25-,26?,27+/m0/s1
    • InChI Key： NZDAVMOPAYYVCK-FIUJHEBUSA-N
    • SMILES： O1CC23[C@H]4C[C@H]5C(C)=CC([C@H]([C@]5(C)[C@H]2[C@H]([C@@H]([C@@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(CCCCC)=O)O)O)O)=O

Computed Properties

  • Exact Mass: 536.225762g/mol
  • Monoisotopic Mass: 536.225762g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 8
  • Complexity: 1080
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 536.6g/mol
  • XLogP3: 1
  • Topological Polar Surface Area: 166?2

Experimental Properties

  • Density: 1.41
  • Boiling Point: 718.8°Cat760mmHg
  • Flash Point: 236.7°C
  • Refractive Index: 1.592
  • PSA: 165.89000
  • LogP: 0.21620

Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)- Related Literature

Related Categories

101391-05-3 (Picras-3-en-21-oicacid, 13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-15-[(1-oxohexyl)oxy]-, methylester, (1b,11b,12a,15b)-) Related Products

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