Metabolite 10-hydroxy-N-desmethyl cethromycin
- Name
- 10-hydroxy-N-desmethyl cethromycin
- Description
- Not Available
- Structure
Structure for 10-hydroxy-N-desmethyl cethromycin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 767.917
Monoisotopic: 767.399309667 - Chemical Formula
- C41H57N3O11
- InChI Key
- KEGHYEZZODGOQI-AMFQFYRKSA-N
- InChI
- InChI=1S/C41H57N3O11/c1-9-31-41(7)35(44-39(50)55-41)28(21-45)32(46)22(2)19-40(6,51-16-12-13-26-18-27-14-10-11-15-29(27)43-20-26)36(24(4)33(47)25(5)37(49)53-31)54-38-34(48)30(42-8)17-23(3)52-38/h10-15,18,20,22-25,28,30-31,34-36,38,42,45,48H,9,16-17,19,21H2,1-8H3,(H,44,50)/t22-,23-,24+,25-,28+,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
- IUPAC Name
- (3aS,4R,7R,9R,10R,11R,13R,15S,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-15-(hydroxymethyl)-3a,7,9,11,13-pentamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone
- SMILES
- [H]C(CO[C@]1(C)C[C@@H](C)C(=O)[C@H](CO)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O)=C([H])C1=CC2=C(C=CC=C2)N=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 255.93968 predictedDeepCCS 1.0 (2019) [M+H]+ 257.72018 predictedDeepCCS 1.0 (2019) [M+Na]+ 263.8665 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.69 Chemaxon pKa (Strongest Acidic) 8.84 Chemaxon pKa (Strongest Basic) 9.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 191.84 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 201.06 m3·mol-1 Chemaxon Polarizability 82.99 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon