Bruceantin

CAS Registry Number®

41451-75-6

CAS Name

Bruceantin

Molecular Formula

C28H36O11

Molecular Mass

548.58

Cite this Page

Bruceantin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=41451-75-6 (retrieved 2024-11-25) (CAS RN: 41451-75-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    225-226 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

InChIKey

InChIKey=IRQXZTBHNKVIRL-GOTQHHPNSA-N

SMILES

C(OC)(=O)[C@]12[C@]3([C@]4([C@@]([C@]5(C)[C@@](C[C@]4(OC(=O)[C@@H]3OC(/C=C(/C(C)C)\C)=O)[H])(C(C)=C(O)C(=O)C5)[H])([C@@H](O)[C@@H]1O)[H])CO2)[H]

Canonical SMILES

O=C(OC1C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)C=C(C)C(C)C

Other Names for this Substance

  • Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11β,12α,15β(E)]-
  • Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.
  • Bruceantin

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