Metabolite 25-O-deacetylrifabutin
- Name
- 25-O-deacetylrifabutin
- Description
- Not Available
- Structure
- Synonyms
- 25-Desacetylrifabutin
- External IDs
- LM 565 / LM-565
- UNII
- 648I2I998A
- CAS number
- 100324-63-8
- Weight
- Average: 804.982
Monoisotopic: 804.430944148 - Chemical Formula
- C44H60N4O10
- InChI Key
- SCGFWNINBXENQT-FMPFFZOVSA-N
- InChI
- InChI=1S/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
- IUPAC Name
- (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaene-6,23,32-trione
- SMILES
- CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21
- Reactions
- Rifabutin 25-O-deacetylrifabutin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 279.03445 predictedDeepCCS 1.0 (2019) [M+H]+ 280.75815 predictedDeepCCS 1.0 (2019) [M+Na]+ 287.08713 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060732
- ChemSpider
- 4978125
- ChEMBL
- CHEMBL451929
- ZINC
- ZINC000263584405
- Predicted Properties
Property Value Source Water Solubility 0.0273 mg/mL ALOGPS logP 3.68 ALOGPS logP 3.21 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 6.93 Chemaxon pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 199.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 223.49 m3·mol-1 Chemaxon Polarizability 87.75 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon