chempirical

Erythromycin lactobionate

C49H89NO25CAS 3847-29-81092.23 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHOHOHOOOHOHOHOOHOHOHOOHHOOH
AcetalAlcoholCarboxylic acidEsterEtherKetoneLactoneTertiary amine

Properties

Molecular formula
C49H89NO25
Molar mass
1092.23 g/mol
Exact mass
1091.5724 Da
Melting point
145–150 °C
logP
-3.88Crippen estimate
Polar surface area
411.5 Ų
H-bond donors / acceptors
14 / 25
Rotatable bonds
15
Stereocentres
R, R, S, R, R, S, S, S, R, S, R, S, R, R, R, R, R, S, R, R, R, S, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
3847-29-8
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIKey
NNRXCKZMQLFUPL-WBMZRJHASA-N
InChI
InChI=1S/C37H67NO13.C12H22O12/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;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Erythromycin, 4-O-β-D-galactopyranosyl-D-gluconate (1:1)
  • Erythromycin, 4-O-β-D-galactopyranosyl-D-gluconate (salt)
  • Lactobionic acid, compd. with erythromycin (1:1)
  • Erythromycin, compd. with lactobionic acid
  • Erythromycin, lactobionate (1:1) (salt)
  • D-Gluconic acid, 4-O-β-D-galactopyranosyl-, compd. with erythromycin (1:1)
  • Oxacyclotetradecane, erythromycin deriv.
  • Erythrocin lactobionate

Work with Erythromycin lactobionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Erythromycin114-07-878 % similar Clarithromycin81103-11-973 % similar Erythromycin thiocyanate7704-67-873 % similar Erythromycin stearate643-22-172 % similar Erythromycin A oxime13127-18-968 % similar Erythromycin ethyl succinate1264-62-665 % similar Erythromycin A 11,12-carbonate55224-05-065 % similar 9-Deoxo-9A-aza-9A-homoerythromycin A76801-85-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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