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Echinocandin D

  • Formula: C52H81N7O13

  • Molecular weight: 1012.20

  • Smiles: CCCCCC=CCC=CCCCCCCCC(=O)NC1CCCNC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(CC4=CC=C(C=C4)O)O)C(C)O)C)O

  • Type: Cyclopeptide

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Echinocandin D

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

Names

  • Mycotoxin name: Echinocandin D

  • First synonym: None

  • Synonyms: echinocandin D,AWKGNDBMYLFLDS-ORVOSXBPSA-N

Identifiers / External links

Structure

  • Smiles: CCCCCC=CCC=CCCCCCCCC(=O)NC1CCCNC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(CC4=CC=C(C=C4)O)O)C(C)O)C)O

  • Isomeric smiles: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](C)O)C)O

  • Inchi: InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1

  • Inchikey: AWKGNDBMYLFLDS-ORVOSXBPSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C52H81N7O13

  • Molecular weight: 1012.20

  • Monoisotopic mass: 1011.58923566

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