Metabolite Amrubicin Met A
- Name
- Amrubicin Met A
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 351.358
Monoisotopic: 351.110672651 - Chemical Formula
- C20H17NO5
- InChI Key
- GLSQFJSFBWVKBD-HXUWFJFHSA-N
- InChI
- InChI=1S/C20H17NO5/c1-9(22)20(21)7-6-12-13(8-20)19(26)15-14(18(12)25)16(23)10-4-2-3-5-11(10)17(15)24/h2-5,25-26H,6-8,21H2,1H3/t20-/m1/s1
- IUPAC Name
- (8R)-8-acetyl-8-amino-6,11-dihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- CC(=O)[C@@]1(N)CCC2=C(C1)C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O
- Reactions
- Amrubicin Amrubicin Met A
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.12965 predictedDeepCCS 1.0 (2019) [M+H]+ 179.48766 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.58081 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.07 mg/mL ALOGPS logP 2.17 ALOGPS logP 3.35 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 8.28 Chemaxon pKa (Strongest Basic) 7.12 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 117.69 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 95.6 m3·mol-1 Chemaxon Polarizability 36.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon