Metabolite N-trifluoroacetyladriamycin
- Name
- N-trifluoroacetyladriamycin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- ITA96UBK4T
- CAS number
- Not Available
- Weight
- Average: 639.5273
Monoisotopic: 639.15635998 - Chemical Formula
- C29H28F3NO12
- InChI Key
- RQIOYWADAKTIJC-XUKKXQNXSA-N
- InChI
- InChI=1S/C29H28F3NO12/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)/t10-,13-,15-,17-,22+,28-/m0/s1
- IUPAC Name
- 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]acetamide
- SMILES
- [H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
- Reactions
- Valrubicin N-trifluoroacetyladriamycin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 241.9002719 predictedDarkChem Lite v0.1.0 [M-H]- 227.48616 predictedDeepCCS 1.0 (2019) [M+H]+ 237.8346719 predictedDarkChem Lite v0.1.0 [M+H]+ 229.55107 predictedDeepCCS 1.0 (2019) [M+Na]+ 237.6933719 predictedDarkChem Lite v0.1.0 [M+Na]+ 235.4329 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061164
- ChemSpider
- 66234
- ZINC
- ZINC000095618916
- Predicted Properties
Property Value Source Water Solubility 0.393 mg/mL ALOGPS logP 2.1 ALOGPS logP 2.46 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 6.86 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 209.15 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 145.05 m3·mol-1 Chemaxon Polarizability 59.17 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