Metabolite 3''-o-Desmethyl-ivermectin B1a

Name
3''-o-Desmethyl-ivermectin B1a
Description
Not Available
Structure
Synonyms
Not Available
UNII
G36RGK72LA
CAS number
Not Available
Weight
Average: 861.079
Monoisotopic: 860.492206998
Chemical Formula
C47H72O14
InChI Key
NMQZPTGPMUJFGY-LPVPJCRESA-N
InChI
InChI=1S/C47H72O14/c1-10-24(2)42-27(5)16-17-46(61-42)22-33-19-32(60-46)15-14-26(4)41(58-38-21-36(53-9)43(30(8)56-38)59-37-20-35(48)40(50)29(7)55-37)25(3)12-11-13-31-23-54-44-39(49)28(6)18-34(45(51)57-33)47(31,44)52/h11-14,18,24-25,27,29-30,32-44,48-50,52H,10,15-17,19-23H2,1-9H3/b12-11+,26-14+,31-13+/t24-,25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,46+,47+/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)-6-[(2S)-butan-2-yl]-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-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@@H](C)CC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r6-0120010290-a55139a193f16a3f8dbc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cfr-0000050960-3dec78739d2987872522
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-3810090150-cd97fb0695127f9022cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a73-0900020130-6256540529b8ecde57f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-022i-3300090430-1dd0a98dc0780dc3feb4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-0910040140-8b15116c3c4eba1d7d88
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-290.82977
predicted
DeepCCS 1.0 (2019)
[M+H]+292.5535
predicted
DeepCCS 1.0 (2019)
[M+Na]+298.88242
predicted
DeepCCS 1.0 (2019)
ChemSpider
107448308
Predicted Properties
PropertyValueSource
Water Solubility0.0114 mg/mLALOGPS
logP4.11ALOGPS
logP5.18Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.46Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area181.06 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity225.58 m3·mol-1Chemaxon
Polarizability0 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon