Metabolite N-Desmethylerythromycin

Name

N-Desmethylerythromycin

Description

Not Available

Structure

Similar Structures

Synonyms

3'-Demethylerythromyon / N-Demethylerythromycin A / N-Desmethyl Erythromycin

UNII

5CUO27O3DC

CAS number

992-62-1

Weight

Average: 719.91
Monoisotopic: 719.445591157

Chemical Formula

C₃₆H₆₅NO₁₃

InChI Key

TXOOBKBDBNRQCF-QNPWSHAKSA-N

InChI

InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

IUPAC Name

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

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](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

Reactions

Erythromycin

N-Desmethylerythromycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000040900-412105281ec9e1c86aa2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000020900-986631cbb93a44fcef25
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldi-0900010300-adf3ba656560a49397f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2900023300-61f61bc89a55acfc9bd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05xr-1900011300-133c02128b34121ec9d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-055v-7900021000-1a9a1d3485e9117840c1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	248.8768	predicted	DeepCCS 1.0 (2019)
[M+H]+	250.57542	predicted	DeepCCS 1.0 (2019)
[M+Na]+	256.73227	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8185671
ChEMBL: CHEMBL2063468
ZINC: ZINC000094303229

Predicted Properties

Property	Value	Source
logP	2.21	Chemaxon
pKa (Strongest Acidic)	12.45	Chemaxon
pKa (Strongest Basic)	9.63	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	202.7 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	180.74 m³·mol^-1	Chemaxon
Polarizability	78.14 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Desmethylerythromycin

Structure for N-Desmethylerythromycin

Collision Cross Sections (CCS)