Metabolite N-desmethylclarithromycin

Name

N-desmethylclarithromycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OS14R8NX37

CAS number

Not Available

Weight

Average: 733.9268
Monoisotopic: 733.461241235

Chemical Formula

C₃₇H₆₇NO₁₃

InChI Key

CIJTVUQEURKBDL-ZVGWNXEOSA-N

InChI

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

IUPAC Name

(3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-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(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

Reactions

Clarithromycin

N-desmethylclarithromycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kf-9400011500-abfe25bbc9b035797f9f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0100010900-0b38ed3200466e20c6df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000020900-263e2aa9bb8714162497
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900020600-6ed6261dd42911217e37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kyi-2900053800-ac07ac442c5d347799fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00w9-1900011300-4853f0ae761bfacd90e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005i-9800022100-eb36b9529ba00b9ee03c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	266.9302052	predicted	DarkChem Lite v0.1.0
[M-H]-	246.067	predicted	DeepCCS 1.0 (2019)
[M+H]+	260.1051052	predicted	DarkChem Lite v0.1.0
[M+H]+	247.79071	predicted	DeepCCS 1.0 (2019)
[M+Na]+	260.0443052	predicted	DarkChem Lite v0.1.0
[M+Na]+	254.00197	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061020
ChemSpider: 35031829

Predicted Properties

Property	Value	Source
Water Solubility	0.19 mg/mL	ALOGPS
logP	2.67	ALOGPS
logP	2.86	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.47	Chemaxon
pKa (Strongest Basic)	9.63	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	191.7 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	185.49 m³·mol^-1	Chemaxon
Polarizability	78.55 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-desmethylclarithromycin

Structure for N-desmethylclarithromycin

Collision Cross Sections (CCS)