AVILAMYCIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 720WDX56D3
EPA CompTox DTXSID40891398

Structure

InChI Key XIRGHRXBGGPPKY-OTPQUNEMSA-N
Smiles COC[C@H]1O[C@@H](OC2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)OC9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O
InChI
InChI=1S/C61H88Cl2O32/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/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,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 C61H88Cl2O32
Molecular Weight 1402.46
AlogP 1.05
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 384.88
Heavy Atoms 95.0

Cross References

Resources Reference
CAS NUMBER 11051-71-1
NORMAN SUSDAT
FDA SRS 720WDX56D3
CONTENTS