Metabolite 3''-o-Desmethyl-ivermectin B1b

Name

3''-o-Desmethyl-ivermectin B1b

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UH82EL4ASQ

CAS number

Not Available

Weight

Average: 847.052
Monoisotopic: 846.476556934

Chemical Formula

C₄₆H₇₀O₁₄

InChI Key

FUXJVOKMEQOBGK-HPKHOCSBSA-N

InChI

InChI=1S/C46H70O14/c1-23(2)40-26(5)15-16-45(60-40)21-32-18-31(59-45)14-13-25(4)41(57-37-20-35(52-9)42(29(8)55-37)58-36-19-34(47)39(49)28(7)54-36)24(3)11-10-12-30-22-53-43-38(48)27(6)17-33(44(50)56-32)46(30,43)51/h10-13,17,23-24,26,28-29,31-43,47-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,30-12+/t24-,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,45+,46+/m0/s1

IUPAC Name

(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-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@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O

Reactions

Ivermectin

3''-o-Desmethyl-ivermectin B1b

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0100020090-079dc557c36c61ae7745
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0330024490-f77c81cc66920ca93a4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aba-0910080050-5c5a008f61275db667ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-0900082150-251d24b634caaff86a9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0292-1500090660-e72d541ad7f859111557
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-1940062070-d9b3c03dedf0818cdc9c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	287.21487	predicted	DeepCCS 1.0 (2019)
[M+H]+	288.9386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	295.26755	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0136 mg/mL	ALOGPS
logP	3.74	ALOGPS
logP	4.74	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.46	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	181.06 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	220.98 m³·mol^-1	Chemaxon
Polarizability	91.55 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 3''-o-Desmethyl-ivermectin B1b

Structure for 3''-o-Desmethyl-ivermectin B1b

Collision Cross Sections (CCS)