Metabolite N-trifluoroacetyladriamycinol
- Name
- N-trifluoroacetyladriamycinol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LJW91E124V
- CAS number
- Not Available
- Weight
- Average: 641.5432
Monoisotopic: 641.172010044 - Chemical Formula
- C29H30F3NO12
- InChI Key
- TWMWXCYMYAQOTO-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)
- IUPAC Name
- N-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid
- SMILES
- COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O
- Reactions
- Valrubicin N-trifluoroacetyladriamycinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 253.6324623 predictedDarkChem Lite v0.1.0 [M-H]- 227.9218 predictedDeepCCS 1.0 (2019) [M+H]+ 253.7036623 predictedDarkChem Lite v0.1.0 [M+H]+ 229.76881 predictedDeepCCS 1.0 (2019) [M+Na]+ 252.9777623 predictedDarkChem Lite v0.1.0 [M+Na]+ 235.45952 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060586
- ChemSpider
- 90280
- ChEBI
- 184918
- Predicted Properties
Property Value Source Water Solubility 0.382 mg/mL ALOGPS logP 1.46 ALOGPS logP 0.015 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) -14 Chemaxon pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 215.8 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 146.34 m3·mol-1 Chemaxon Polarizability 60.6 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon