Metabolite Monohydroxy metabolite of moxidectin at the C14

Name

Monohydroxy metabolite of moxidectin at the C14

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CUE6NTY2Y4

CAS number

Not Available

Weight

Average: 655.829
Monoisotopic: 655.372032291

Chemical Formula

C₃₇H₅₃NO₉

InChI Key

LSCMVEMQQBZGND-XJGZPOSUSA-N

InChI

InChI=1S/C37H53NO9/c1-21(2)13-24(5)33-25(6)31(38-43-7)18-36(47-33)17-29-16-28(46-36)12-11-26(19-39)14-22(3)9-8-10-27-20-44-34-32(40)23(4)15-30(35(41)45-29)37(27,34)42/h8-11,13,15,21-22,25,28-30,32-34,39-40,42H,12,14,16-20H2,1-7H3/b9-8+,24-13+,26-11-,27-10+,38-31+/t22-,25-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1

IUPAC Name

(1'R,2R,4E,4'S,5S,6S,8'R,10'Z,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-11'-(hydroxymethyl)-4-(methoxyimino)-5,13',22'-trimethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

SMILES

[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(CO)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N/OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O

Reactions

Moxidectin

Monohydroxy metabolite of moxidectin at C29 and Monohydroxy metabolite of moxidectin at the C14

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0000039000-e4b60c1ffb770b63a223
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0000009000-ba37de89239020aa8f6d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000019000-1eaec75f32f23c336baa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000019000-75c14324af2a225bbf34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-055e-6800259000-03f7e3eda8d788dbbb33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i3-0110089000-94d246e8d6adcb650f95

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	262.63715	predicted	DeepCCS 1.0 (2019)
[M+H]+	264.36087	predicted	DeepCCS 1.0 (2019)
[M+Na]+	270.6368	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81367953

Predicted Properties

Property	Value	Source
Water Solubility	0.0127 mg/mL	ALOGPS
logP	4.27	ALOGPS
logP	4.39	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.55	Chemaxon
pKa (Strongest Basic)	2.72	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	136.27 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	181 m³·mol^-1	Chemaxon
Polarizability	72.01 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Monohydroxy metabolite of moxidectin at the C14

Structure for Monohydroxy metabolite of moxidectin at the C14

Collision Cross Sections (CCS)