Metabolite 10-hydroxy cethromycin
- Name
- 10-hydroxy cethromycin
- Description
- Not Available
- Structure
Structure for 10-hydroxy cethromycin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 781.944
Monoisotopic: 781.414959732 - Chemical Formula
- C42H59N3O11
- InChI Key
- CNEOXUKBMZQBTI-WWOJOMHMSA-N
- InChI
- InChI=1S/C42H59N3O11/c1-10-32-42(7)36(44-40(51)56-42)29(22-46)33(47)23(2)20-41(6,52-17-13-14-27-19-28-15-11-12-16-30(28)43-21-27)37(25(4)34(48)26(5)38(50)54-32)55-39-35(49)31(45(8)9)18-24(3)53-39/h11-16,19,21,23-26,29,31-32,35-37,39,46,49H,10,17-18,20,22H2,1-9H3,(H,44,51)/t23-,24-,25+,26-,29+,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
- IUPAC Name
- (3aS,4R,7R,9R,10R,11R,13R,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-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]([C@H]1O)N(C)C)=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]- 260.98196 predictedDeepCCS 1.0 (2019) [M+H]+ 262.71732 predictedDeepCCS 1.0 (2019) [M+Na]+ 269.02274 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.47 Chemaxon pKa (Strongest Acidic) 9.22 Chemaxon pKa (Strongest Basic) 8.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 183.05 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 206.36 m3·mol-1 Chemaxon Polarizability 84.91 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