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Details

Stereochemistry ABSOLUTE
Molecular Formula C37H47N3O11
Molecular Weight 709.7826
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-AMINO-4-DEOXO-4-IMINORIFAMYCIN S

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(C(=O)C(NC(=O)C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(N)C4=N)C(O)=C3C

InChI

InChIKey=QIHXROBNYFPZNR-RAOJWDBNSA-N
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,38,42-44H,39H2,1-9H3,(H,40,47)/b11-10+,14-13+,16-12-,38-26?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1

HIDE SMILES / InChI

Molecular Formula C37H47N3O11
Molecular Weight 709.7826
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
NK7M8T0JI2
Record Status Validated (UNII)
Record Version