BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Erythromycin

Erythromycin synonyms

Erythromycin

Wikipedia:

Graphical representations:

erythromycin image

Molecular Formula: C37 H67 N O13

Natural Isotopic Abundance Mass: 733.92678

Mono-Isotopic Molecular Masses:

  • C12N14: 733.4612412432
  • C13N14: 770.5853702418
  • C12N15: 734.4582761364
  • C13N15: 771.582405135

InCHi String: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23+,24+,25-,26+,28-,29?,30?,31+,32?,34?,35-,36-,37-/m1/s1

canonical SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O

isomeric SMILES: CC[C@@H]1[C@@](C([C@H](C(=O)[C@@H](C[C@@](C(C(C([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

PUBCHEM iupac NAME
(2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione

PUBCHEM iupac TRADITIONAL NAME
(2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-quinone

PUBCHEM iupac OPENEYE NAME
(2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione

PUBCHEM iupac CAS NAME
(2R,4S,5R,8R,12R,14R)-11-[[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5-ethyl-3,4,12-trihydroxy-9-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl]oxy]-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione

PUBCHEM iupac SYSTEMATIC NAME
(2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-oxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione

PubChem Substance (SID):   111677802   24894626   40716673
PubChem Compound (CID):   16212992
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   ERY
Miscellaneous Databases and IDs:   Sigma-Aldrich E6376_SIAL   ChemSpider 17340748   MMCD cq_01224   MDL MFCD00084654

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.