Metabolite descladinose roxithromycin

Name

descladinose roxithromycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 678.8516
Monoisotopic: 678.430275458

Chemical Formula

C₃₃H₆₂N₂O₁₂

InChI Key

BNZRPTCUAOMSSH-LKPWEDHSSA-N

InChI

InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1

IUPAC Name

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-4,7,12,13-tetrahydroxy-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](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

Reactions

Roxithromycin

descladinose roxithromycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-08ms-9100004000-5870d6ffd9e8883c974d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000029000-f844423dcb44bf30af50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000029000-cf741f9e144cace6686d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c29-3500069000-00382685ea2a5947e9d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0900043000-fa769a1c87a5af0908d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-880d847e540d5beae089
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9200027000-199c0a772362454659b0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	265.3316218	predicted	DarkChem Lite v0.1.0
[M-H]-	262.12827	predicted	DeepCCS 1.0 (2019)
[M+H]+	263.6096218	predicted	DarkChem Lite v0.1.0
[M+H]+	264.02368	predicted	DeepCCS 1.0 (2019)
[M+Na]+	264.2424218	predicted	DarkChem Lite v0.1.0
[M+Na]+	270.00375	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060814
ChemSpider: 35031794
ChEBI: 172795

Predicted Properties

Property	Value	Source
Water Solubility	0.417 mg/mL	ALOGPS
logP	2.35	ALOGPS
logP	1.9	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.57	Chemaxon
pKa (Strongest Basic)	9.08	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	189.2 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	172.49 m³·mol^-1	Chemaxon
Polarizability	74.41 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite descladinose roxithromycin

Structure for descladinose roxithromycin

Collision Cross Sections (CCS)