Simpleximacrin
FEATURES
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NAMES
  • Simpleximacrin
SMILES
C=C(C)[C@@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccc(OC(C)=O)cc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2
InChI
InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-39(50)28-14-10-8-11-15-28)45-34-37(42)58-46(59-42,60-45)32(49)16-12-7-6-9-13-25(3)33-26(4)36(44(53,35(33)45)41(52)43(23-47)38(34)57-43)56-40(51)29-17-19-31(20-18-29)55-27(5)48/h8,10-11,14-15,17-20,25-26,30,32-38,41,47,49,52-53H,1,6-7,9,12-13,16,21-23H2,2-5H3/t25-,26+,30+,32-,33+,34-,35-,36+,37-,38+,41-,42+,43+,44-,45-,46?/m1/s1
MOLECULAR FORMULA
C46H56O14
CROSS REFERENCES
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Simpleximacrin
Compound Synopsis
OVERVIEW
PROPERTIES
Molecular weight832.37
AlogP4.25
HBond donors4
HBond acceptors14
Atoms116
Contains toxicophoreYes
Contains PAINSNo
Commercially availableUnknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Simpleximacrin.