Metabolite Labetalol C3 Glucuronidated Metabolite (VIII)
- Name
- Labetalol C3 Glucuronidated Metabolite (VIII)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 520.535
Monoisotopic: 520.205695238 - Chemical Formula
- C25H32N2O10
- InChI Key
- NPOZFWTUATUTMU-DSENARESSA-N
- InChI
- InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-16(28)14-9-15(23(26)33)18(29)17(10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,16,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,16?,19-,20-,21+,22-,25?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-(3-carbamoyl-2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
- Reactions
- Labetalol Labetalol 3-hydroxylated Metabolite (VI)
- Labetalol 3-hydroxylated Metabolite (VI) Labetalol C1' Glucuronidated Metabolite (VII) and Labetalol C3 Glucuronidated Metabolite (VIII)
- Labetalol 3-hydroxylated Metabolite (VI) Labetalol Theoretical Metabolite (IX)
- Labetalol Theoretical Metabolite (IX) Labetalol Glucuronide Metabolite (X) and Labetalol Glucuronide Metabolite (XI)
- Labetalol Labetalol 3-hydroxylated Metabolite (VI)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.91644 predictedDeepCCS 1.0 (2019) [M+H]+ 210.74133 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.76025 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 143445
- Predicted Properties
Property Value Source logP -1.8 Chemaxon pKa (Strongest Acidic) 2.49 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 212.03 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 128.71 m3·mol-1 Chemaxon Polarizability 51.93 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon