Metabolite NPC
- Name
- NPC
- Description
- Not Available
- Structure
Structure for NPC
- Synonyms
- 1-PIPERIDINECARBOXYLIC ACID, 4-AMINO-, (4S)-4,11-DIETHYL-3,4,12,14-TETRAHYDRO-4-HYDROXY-3,14-DIOXO-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLIN-9-YL ESTER / 7-ethyl-10-(4-amino-1- piperidino) carbonyloxycamptothecin / 7-ETHYL-10-(4-AMINO-1-PIPERIDINO)CARBONYLOXYCAMPTOTHECIN / 7-ethyl-10-[4-N-(5-aminopentanoic acid)-1-piperidino] carbonyloxycamptothecin
- External IDs
- RPR 132595A
- UNII
- KG4PRF4VUS
- CAS number
- 185304-42-1
- Weight
- Average: 518.57
Monoisotopic: 518.216534702 - Chemical Formula
- C28H30N4O6
- InChI Key
- APWFTHDYKJHNEV-NDEPHWFRSA-N
- InChI
- InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1
- IUPAC Name
- (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-aminopiperidine-1-carboxylate
- SMILES
- CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(N)CC3)C=C12
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060499
- KEGG Compound
- C16543
- ChemSpider
- 9931059
- ChEBI
- 80552
- ZINC
- ZINC000022058728
- Wikipedia
- NPC
- Predicted Properties
Property Value Source logP 0.99 Chemaxon pKa (Strongest Acidic) 11.72 Chemaxon pKa (Strongest Basic) 9.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 135.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 139.12 m3·mol-1 Chemaxon Polarizability 55.37 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon