Metabolite Monohydroxy metabolite of moxidectin at C29

Name

Monohydroxy metabolite of moxidectin at C29

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 655.829
Monoisotopic: 655.372032291

Chemical Formula

C₃₇H₅₃NO₉

InChI Key

QQXSIDHFMYMYKA-IHDWYCIJSA-N

InChI

InChI=1S/C37H53NO9/c1-21-9-8-10-27-20-44-34-32(40)24(4)15-30(37(27,34)42)35(41)45-29-16-28(12-11-22(2)13-21)46-36(17-29)18-31(38-43-7)26(6)33(47-36)25(5)14-23(3)19-39/h8-11,14-15,21,23,26,28-30,32-34,39-40,42H,12-13,16-20H2,1-7H3/b9-8+,22-11+,25-14+,27-10+,38-31+/t21-,23?,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1

IUPAC Name

(1'R,2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-6-(5-hydroxy-4-methylpent-2-en-2-yl)-4-(methoxyimino)-5,11',13',22'-tetramethyl-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(C)=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)CO)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	splash10-0ab9-0000019000-4ac17c13987d9ddc46a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000009000-5034fa72aae39facc4fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000019000-e6dac1db1a8b65ab223b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000029000-1303f00e9ad97f8a1223
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1110159000-b44d758589e2d60ae172
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0693-2950157000-99e4035fceb494df0567

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	259.99445	predicted	DeepCCS 1.0 (2019)
[M+H]+	261.71817	predicted	DeepCCS 1.0 (2019)
[M+Na]+	268.04712	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0116 mg/mL	ALOGPS
logP	4.38	ALOGPS
logP	4.31	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.55	Chemaxon
pKa (Strongest Basic)	2.75	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	181.07 m³·mol^-1	Chemaxon
Polarizability	71.93 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 C29

Structure for Monohydroxy metabolite of moxidectin at C29

Collision Cross Sections (CCS)