Metabolite 14-hydroxyclarithromycin

Name

14-hydroxyclarithromycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CDJ36RHC67

CAS number

Not Available

Weight

Average: 763.9528
Monoisotopic: 763.471805921

Chemical Formula

C₃₈H₆₉NO₁₄

InChI Key

BLPFDXNVUDZBII-KNPZYKNQSA-N

InChI

InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

IUPAC Name

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-14-(1-hydroxyethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

SMILES

CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O

Reactions

Clarithromycin

14-hydroxyclarithromycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052b-9200000700-ad2e60c83f8e99d1eef4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0000000900-3a2bcb1a6642642a16aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0100001900-b625f347878947bcdece
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h0s-0400002900-afcacf9a0cc889345646
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-6700022900-c802a4bfc5b4db5a2217
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0900001000-f6d320f7e205727f1e66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-1900022200-ee164a2c9dd3806cd339

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	268.2148129	predicted	DarkChem Lite v0.1.0
[M-H]-	258.36697	predicted	DeepCCS 1.0 (2019)
[M+H]+	268.2349129	predicted	DarkChem Lite v0.1.0
[M+H]+	260.05362	predicted	DeepCCS 1.0 (2019)
[M+Na]+	268.3398129	predicted	DarkChem Lite v0.1.0
[M+Na]+	266.177	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061019
ChemSpider: 75811
ChEBI: 189888
ChEMBL: CHEMBL3544830

Predicted Properties

Property	Value	Source
Water Solubility	0.489 mg/mL	ALOGPS
logP	2.44	ALOGPS
logP	2.09	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.43	Chemaxon
pKa (Strongest Basic)	9	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	203.14 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	192.23 m³·mol^-1	Chemaxon
Polarizability	81.93 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 14-hydroxyclarithromycin

Structure for 14-hydroxyclarithromycin

Collision Cross Sections (CCS)