Metabolite N-di-demethyl roxithromycin

Name

N-di-demethyl roxithromycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 807.0206
Monoisotopic: 806.514005086

Chemical Formula

C₄₀H₇₄N₂O₁₄

InChI Key

JPDVTYPPMALQJO-UZQDAVMLSA-N

InChI

InChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1

IUPAC Name

(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

Reactions

Roxithromycin

N-di-demethyl roxithromycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052p-9200000500-deebdd0a71f51e12a183
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-1100002950-e325e5f14c06e59eb340
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0100005890-33e7e15f4d572967bb4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-1900004720-d665ea8a3f6e2e6fa308
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052g-0900003420-d66a048cbc559b09b3f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-1900000000-eb0d60e94a825372f6c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-8900002510-7b7fba137627de8a7844

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	291.2661776	predicted	DarkChem Lite v0.1.0
[M-H]-	287.04932	predicted	DeepCCS 1.0 (2019)
[M+H]+	287.7083776	predicted	DarkChem Lite v0.1.0
[M+H]+	288.94473	predicted	DeepCCS 1.0 (2019)
[M+Na]+	287.4792776	predicted	DarkChem Lite v0.1.0
[M+Na]+	294.72263	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060612
ChemSpider: 35031762
ChEBI: 187213

Predicted Properties

Property	Value	Source
Water Solubility	0.109 mg/mL	ALOGPS
logP	3.1	ALOGPS
logP	3.35	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.59	Chemaxon
pKa (Strongest Basic)	9.65	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	15	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	219.44 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	204.49 m³·mol^-1	Chemaxon
Polarizability	89.3 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-di-demethyl roxithromycin

Structure for N-di-demethyl roxithromycin

Collision Cross Sections (CCS)