Metabolite OP-1118
- Name
- OP-1118
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- J4D0XQ65KI
- CAS number
- Not Available
- Weight
- Average: 987.949
Monoisotopic: 986.383356164 - Chemical Formula
- C48H68Cl2O17
- InChI Key
- MWZWKUKATWMWGS-KJJILEKPSA-N
- InChI
- InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1
- IUPAC Name
- (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
- SMILES
- CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O
- Reactions
- Fidaxomicin OP-1118
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 321.6335558 predictedDarkChem Lite v0.1.0 [M-H]- 316.29776 predictedDeepCCS 1.0 (2019) [M+H]+ 313.9357558 predictedDarkChem Lite v0.1.0 [M+H]+ 318.0215 predictedDeepCCS 1.0 (2019) [M+Na]+ 315.0262558 predictedDarkChem Lite v0.1.0 [M+Na]+ 324.26825 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060859
- ChemSpider
- 26381729
- ChEMBL
- CHEMBL1631108
- ZINC
- ZINC000261494615
- Predicted Properties
Property Value Source Water Solubility 0.0194 mg/mL ALOGPS logP 5.04 ALOGPS logP 6.87 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 5.87 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 260.59 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 251.31 m3·mol-1 Chemaxon Polarizability 101.16 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