Metabolite 15-O-Desmethyltacrolimus
- Name
- 15-O-Desmethyltacrolimus
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 790.004
Monoisotopic: 789.466326601 - Chemical Formula
- C43H67NO12
- InChI Key
- ZQRSWRVAAABQEF-DUGRZSFISA-N
- InChI
- InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18?,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,43+/m0/s1
- IUPAC Name
- (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14,23-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-25-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
- SMILES
- CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@@H](O)C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C
- Reactions
- Tacrolimus 15-O-Desmethyltacrolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 275.57022 predictedDeepCCS 1.0 (2019) [M+H]+ 277.29395 predictedDeepCCS 1.0 (2019) [M+Na]+ 283.6061 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0073 mg/mL ALOGPS logP 2.45 ALOGPS logP 4.95 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 189.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 210.87 m3·mol-1 Chemaxon Polarizability 85.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon