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Home > Encyclopedia > methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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

methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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

methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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 structure

methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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 

structure
  • CAS No:

    101391-06-4

  • Formula:

    C28H30O11

  • Chemical Name:

    methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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

  • Synonyms:

    bruceanol A;bruceanol-A;Bruceanol A;Bruceanol-A;101391-06-4;DTXSID50906124;Methyl 15-(benzoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-

methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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 Basic Attributes

542.5 g/mol

542.17881177 g/mol

Characteristics

166 Ų

Drug Information

bruceanol A

Computed Properties

Molecular Weight:542.5
XLogP3:0.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:5
Exact Mass:542.17881177
Monoisotopic Mass:542.17881177
Topological Polar Surface Area:166
Heavy Atom Count:39
Complexity:1140
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Guide of methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-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

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