chempirical

9-Deoxo-9A-aza-9A-homoerythromycin A

C37H70N2O12CAS 76801-85-9734.97 g/mol

Open in Covalent MOL file
OOOOOHOOONOHOHHNHOHO
AcetalAlcoholEsterEtherLactoneSecondary amineTertiary amine

Properties

Molecular formula
C37H70N2O12
Molar mass
734.97 g/mol
Exact mass
734.4929 Da
logP
1.56Crippen estimate
Polar surface area
188.9 Ų
H-bond donors / acceptors
6 / 14
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, S, S, R, S, R, S, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
76801-85-9
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)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey
HRKNNHYKWGYTEN-HOQMJRDDSA-N
InChI
InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • 1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-
  • 1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-
  • (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one
  • Azathramycin
  • Azaerythromycin A
  • Azahomoerythromycin

Work with 9-Deoxo-9A-aza-9A-homoerythromycin A

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

Azithromycin83905-01-582 % similar Azithromycin dihydrate117772-70-079 % similar Erythromycin114-07-879 % similar Erythromycin A oxime13127-18-976 % similar Tulathromycin217500-96-474 % similar Clarithromycin81103-11-974 % similar Gamithromycin145435-72-973 % similar Erythromycin thiocyanate7704-67-872 % similar

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

Elsewhere

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