Metabolite N-desmethylclindamycin

Name

N-desmethylclindamycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 410.95
Monoisotopic: 410.164221

Chemical Formula

C₁₇H₃₁ClN₂O₅S

InChI Key

HDBHHHCDEYATPY-KSOBAXNASA-N

InChI

InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8?,9-,10+,11?,12+,13-,14-,15-,17-/m1/s1

IUPAC Name

(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-4-propylpyrrolidine-2-carboxamide

SMILES

CCC[C@H]1CN[C@@H](C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

Reactions

Clindamycin

N-desmethylclindamycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0300900000-cc01dc0c0fe67114993c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0016900000-fc29fb5f7a2e2a033560
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2924300000-84228792390c5813b3dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9766700000-140f287e2e012d94972a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9400100000-3d0f601ef1bee9e66547
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9652000000-6543b458b4acbd6d9fda

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.19756	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.55403	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.46657	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8268552

Predicted Properties

Property	Value	Source
Water Solubility	3.36 mg/mL	ALOGPS
logP	1.52	ALOGPS
logP	0.65	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.41	Chemaxon
pKa (Strongest Basic)	9.96	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	111.05 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	100.42 m³·mol^-1	Chemaxon
Polarizability	42.62 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite N-desmethylclindamycin

Structure for N-desmethylclindamycin

Collision Cross Sections (CCS)