Metabolite 10-hydroxy cethromycin

Name
10-hydroxy cethromycin
Description
Not Available
Structure
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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0200341900-dfd0d80f3382547d0310
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0400000900-3c629b4bd55baac9f647
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0900011700-f271447983e319052830
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1800011900-8efcd3e2177d2451902f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i03-0900000000-b0f6606f51a4dc56869d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-024j-0900131200-fd574e250117a7c43318
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-260.98196
predicted
DeepCCS 1.0 (2019)
[M+H]+262.71732
predicted
DeepCCS 1.0 (2019)
[M+Na]+269.02274
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP4.47Chemaxon
pKa (Strongest Acidic)9.22Chemaxon
pKa (Strongest Basic)8.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area183.05 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity206.36 m3·mol-1Chemaxon
Polarizability84.91 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon