Metabolite N-desmethyl cethromycin
- Name
- N-desmethyl cethromycin
- Description
- Not Available
- Structure
Structure for N-desmethyl cethromycin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 751.918
Monoisotopic: 751.404395047 - Chemical Formula
- C41H57N3O10
- InChI Key
- YYUOKCRSRFPVBU-WRSBSZCTSA-N
- InChI
- InChI=1S/C41H57N3O10/c1-10-31-41(8)35(44-39(49)54-41)24(4)32(45)22(2)20-40(7,50-17-13-14-27-19-28-15-11-12-16-29(28)43-21-27)36(25(5)33(46)26(6)37(48)52-31)53-38-34(47)30(42-9)18-23(3)51-38/h11-16,19,21-26,30-31,34-36,38,42,47H,10,17-18,20H2,1-9H3,(H,44,49)/t22-,23-,24+,25+,26-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
- IUPAC Name
- (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-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](C)[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]- 257.17435 predictedDeepCCS 1.0 (2019) [M+H]+ 258.90323 predictedDeepCCS 1.0 (2019) [M+Na]+ 265.14395 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.97 Chemaxon pKa (Strongest Acidic) 8.84 Chemaxon pKa (Strongest Basic) 9.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 171.61 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 199.29 m3·mol-1 Chemaxon Polarizability 82.71 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon