Cas no 146259-43-0 (Dethymicin)

Dethymicin structure
Dethymicin structure
Product Name:Dethymicin
CAS No:146259-43-0
MF:C71H126N2O21
MW:1343.76096487045
CID:214594
PubChem ID:54729884
Update Time:2024-03-01

Dethymicin Chemical and Physical Properties

Names and Identifiers

    • Dethymicin (9CI)
    • Vancoresmycin
    • Dethymicin
    • 146259-43-0
    • CHEMBL455755
    • Inchi: 1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3/b40-23+,42-29+,43-30+,53-28-,66-59+
    • InChI Key: WCDOBTPUEHJQDH-YXJRQQOVSA-N
    • SMILES: O(C1C(C(C(C(C)O1)O)N)O)C(CC(CC(C(/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(C/C=C(\C)/C(=C1\C(N(C)/C(=C\C(C)C)/C\1=O)=O)/O)O)O)O)O)O)O)=O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O

Computed Properties

  • Exact Mass: 1342.88530903g/mol
  • Monoisotopic Mass: 1342.88530903g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 17
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 94
  • Rotatable Bond Count: 43
  • Complexity: 2450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 26
  • Defined Bond Stereocenter Count: 5
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 423
  • XLogP3: 5.7
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