Metabolite Daunorubicinol aglycone
- Name
- Daunorubicinol aglycone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 228PJ9T8WQ
- CAS number
- Not Available
- Weight
- Average: 400.383
Monoisotopic: 400.115817604 - Chemical Formula
- C21H20O8
- InChI Key
- OWCHPBVMSHIYCQ-VNMREYGJSA-N
- InChI
- InChI=1S/C21H20O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8?,11-,21-/m0/s1
- IUPAC Name
- (8S,10S)-6,8,10,11-tetrahydroxy-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)(C[C@@H]3O)C(C)O)C(O)=C1C2=O
- 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 Daunorubicinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.3209 predictedDeepCCS 1.0 (2019) [M+H]+ 188.71648 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.62901 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 129794
- Predicted Properties
Property Value Source Water Solubility 1.1 mg/mL ALOGPS logP 2.36 ALOGPS logP 1.87 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 8.65 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.52 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 102.8 m3·mol-1 Chemaxon Polarizability 40.23 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