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
- Ivermectin 3''-o-Desmethyl-ivermectin B1a
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 290.82977 predictedDeepCCS 1.0 (2019) [M+H]+ 292.5535 predictedDeepCCS 1.0 (2019) [M+Na]+ 298.88242 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 107448308
- Predicted Properties
Property Value Source Water Solubility 0.0114 mg/mL ALOGPS logP 4.11 ALOGPS logP 5.18 Chemaxon logS -4.9 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 7 Chemaxon Refractivity 225.58 m3·mol-1 Chemaxon Polarizability 0 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