Metabolite N,N-didesmethyl cethromycin
- Name
- N,N-didesmethyl cethromycin
- Description
- Not Available
- Structure
Structure for N,N-didesmethyl cethromycin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 737.891
Monoisotopic: 737.388744983 - Chemical Formula
- C40H55N3O10
- InChI Key
- HTVZVNPYPVUQJA-YTOKPHDJSA-N
- InChI
- InChI=1S/C40H55N3O10/c1-9-30-40(8)34(43-38(48)53-40)23(4)31(44)21(2)19-39(7,49-16-12-13-26-18-27-14-10-11-15-29(27)42-20-26)35(24(5)32(45)25(6)36(47)51-30)52-37-33(46)28(41)17-22(3)50-37/h10-15,18,20-25,28,30,33-35,37,46H,9,16-17,19,41H2,1-8H3,(H,43,48)/t21-,22-,23+,24+,25-,28+,30-,33-,34-,35-,37+,39-,40-/m1/s1
- IUPAC Name
- (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-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](N)[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]- 256.72888 predictedDeepCCS 1.0 (2019) [M+H]+ 258.4526 predictedDeepCCS 1.0 (2019) [M+Na]+ 264.67105 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.58 Chemaxon pKa (Strongest Acidic) 8.84 Chemaxon pKa (Strongest Basic) 9.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 185.6 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 194.51 m3·mol-1 Chemaxon Polarizability 80.6 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