Metabolite Demethyl deoxydaunorubicinol aglycone
- Name
- Demethyl deoxydaunorubicinol aglycone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 370.357
Monoisotopic: 370.10525292 - Chemical Formula
- C20H18O7
- InChI Key
- RTZULKSCORFIAF-CJJBOKGMSA-N
- InChI
- InChI=1S/C20H18O7/c1-8(21)20(27)6-5-9-11(7-20)18(25)14-15(16(9)23)19(26)13-10(17(14)24)3-2-4-12(13)22/h2-4,8,21-23,25,27H,5-7H2,1H3/t8?,20-/m1/s1
- IUPAC Name
- (8R)-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
- SMILES
- CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O
- Reactions
- Daunorubicin Daunorubicinol
- Daunorubicinol Daunorubicinol aglycone
- Daunorubicinol Deoxydaunorubicinol aglycone
- Deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone
- Demethyl deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone-4-O-sulfate
- Demethyl deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide
- Deoxydaunorubicinol aglycone Deoxydaunorubicinol aglycone-13-O-β-glucuronide
- Deoxydaunorubicinol aglycone Deoxydaunorubicinol aglycone
- Deoxydaunorubicinol aglycone Demethyl deoxydaunorubicinol aglycone
- 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 Daunorubicinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.25029 predictedDeepCCS 1.0 (2019) [M+H]+ 181.60829 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.72 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.553 mg/mL ALOGPS logP 2.15 ALOGPS logP 3.67 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 8.08 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.29 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 96.85 m3·mol-1 Chemaxon Polarizability 37.52 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