AVILAMYCIN C

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GE1D3N476F
EPA CompTox DTXSID60220080

Structure

InChI Key AEIFATUAVHHRBC-GYPCSUJESA-N
Smiles Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](OC4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C)(C(C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C
InChI
InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27?,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H90Cl2O32
Molecular Weight 1404.48
AlogP 0.84
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 18.0
Polar Surface Area 388.04
Heavy Atoms 95.0

Cross References

Resources Reference
CAS NUMBER 69787-80-0
NORMAN SUSDAT
FDA SRS GE1D3N476F
PubChem 20055307
ChemSpider 16736581.0
CONTENTS