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chaetomugilin S

  • Formula: C23H29ClO5

  • Molecular weight: 420.90

  • Smiles: CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(=O)O3)C(C(C)CC)O)C)Cl

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chaetomugilin S

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: chaetomugilin S

  • First synonym: None

  • Synonyms: Chaetomugilin S,(1S,10S,12R,13S,14S,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-((E,3S)-3-methylpent-1-enyl)-4,11,15-trioxatetracyclo(8.7.0.02,7.012,17)heptadeca-2,5,7-triene-9,16-dione,(1S,10S,12R,13S,14S,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione,CHEBI:202479,(6aR,9S,9aS)-5-chloro-9-[(1R,2S)-1-hydroxy-2-methylbutyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione,1399093-77-6

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Structure

  • Smiles: CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(=O)O3)C(C(C)CC)O)C)Cl

  • Isomeric smiles: CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@]3([C@H](C2=CO1)[C@H](C(=O)O3)[C@@H]([C@@H](C)CC)O)C)Cl

  • Inchi: InChI=1S/C23H29ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13,17-18,20,25H,6-7H2,1-5H3/b9-8+/t12-,13-,17-,18+,20+,23+/m0/s1

  • Inchikey: GMHISLNOVNIJFP-SZNLKTOTSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H29ClO5

  • Molecular weight: 420.90

  • Monoisotopic mass: 420.1703517

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