Metabolite 13-demethyl tacrolimus
- Name
- 13-demethyl tacrolimus
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 789.9916
Monoisotopic: 789.466326613 - Chemical Formula
- C43H67NO12
- InChI Key
- OGJRKILIPRVJFS-GOJJZGEOSA-N
- InChI
- InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)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,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-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
- [H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
- Reactions
- Tacrolimus 13-demethyl tacrolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 284.6148142 predictedDarkChem Lite v0.1.0 [M-H]- 273.631 predictedDeepCCS 1.0 (2019) [M+H]+ 284.2082142 predictedDarkChem Lite v0.1.0 [M+H]+ 275.2842 predictedDeepCCS 1.0 (2019) [M+Na]+ 284.4848142 predictedDarkChem Lite v0.1.0 [M+Na]+ 281.44104 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060706
- ChemSpider
- 30778580
- ChEBI
- 190410
- ZINC
- ZINC000095618608
- Predicted Properties
Property Value Source Water Solubility 0.00712 mg/mL ALOGPS logP 2.49 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 86.08 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