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Stephacidin b

  • Formula: C52H54N6O8

  • Molecular weight: 891.00

  • Smiles: CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C5C67C(C4(C)C)CC8(CCCN8C6=O)C(=O)N7C9C51C2=C(C3=C(C=C2)OC(C=C3)(C)C)[N+](=C1C(C1C92C(=O)N3CCCC3(C1)C(=O)N2)(C)C)[O-])O)C

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Stephacidin b

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

Names

  • Mycotoxin name: Stephacidin b

  • First synonym: Stephacidin b

  • Synonyms: Stephacidin B,(?)-Stephacidin B

Identifiers / External links

  • CAS: 360765-75-9

  • PubChem CID: 12071783

Structure

  • Smiles: CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C5C67C(C4(C)C)CC8(CCCN8C6=O)C(=O)N7C9C51C2=C(C3=C(C=C2)OC(C=C3)(C)C)[N+](=C1C(C1C92C(=O)N3CCCC3(C1)C(=O)N2)(C)C)[O-])O)C

  • Isomeric smiles: CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3[C@@H]5[C@]67[C@H](C4(C)C)C[C@@]8(CCCN8C6=O)C(=O)N7[C@@H]9C51C2=C(C3=C(C=C2)OC(C=C3)(C)C)[N+](=C1C([C@H]1[C@]92C(=O)N3CCCC3(C1)C(=O)N2)(C)C)[O-])O)C

  • Inchi: InChI=1S/C52H54N6O8/c1-44(2)19-15-25-29(65-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)66-30)35(28)58(64)38(50)47(7,8)31-23-48-17-9-21-54(48)42(61)51(31,53-40(48)59)39(50)56-41(60)49-18-10-22-55(49)43(62)52(36,56)32(24-49)46(5,6)37(33)57(63)34(25)27/h11-16,19-20,31-32,36,39,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,36-,39+,48?,49-,50?,51+,52+/m0/s1

  • Inchikey: ZKJYVORSURCOMD-GSYUCZBGSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C52H54N6O8

  • Molecular weight: 891.00

  • Monoisotopic mass: 890.4003127

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