Metabolite Deoxydaunorubicin aglycone
- Name
- Deoxydaunorubicin aglycone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 384.384
Monoisotopic: 384.120902984 - Chemical Formula
- C21H20O7
- InChI Key
- FCGIQQFXNIJXMK-SSKGYDFUSA-N
- InChI
- InChI=1S/C21H20O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,9,22-23,25,27H,6-8H2,1-2H3/t9?,21-/m1/s1
- IUPAC Name
- (8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(C)O)C(O)=C1C2=O
- Reactions
- Daunorubicin Deoxydaunorubicin aglycone
- Deoxydaunorubicin aglycone Deoxydaunorubicinol aglycone
- Deoxydaunorubicinol aglycone Deoxydaunorubicinol aglycone-13-O-β-glucuronide
- Deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone
- Demethyl deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone-4-O-sulfate
- Demethyl deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide
- Deoxydaunorubicin aglycone Deoxydaunorubicinol aglycone
- Daunorubicin Deoxydaunorubicin aglycone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.8457339 predictedDarkChem Lite v0.1.0 [M-H]- 206.8457339 predictedDarkChem Lite v0.1.0 [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M-H]- 182.51317 predictedDeepCCS 1.0 (2019) [M+H]+ 208.3125339 predictedDarkChem Lite v0.1.0 [M+H]+ 208.3125339 predictedDarkChem Lite v0.1.0 [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+H]+ 184.90875 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.0907339 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.0907339 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.82129 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.27 mg/mL ALOGPS logP 2.57 ALOGPS logP 3.17 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.75 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.29 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 101.33 m3·mol-1 Chemaxon Polarizability 39.57 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