Metabolite Etoposide catechol
- Name
- Etoposide catechol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RW5CKV6C56
- CAS number
- Not Available
- Weight
- Average: 574.53
Monoisotopic: 574.168641046 - Chemical Formula
- C28H30O13
- InChI Key
- CYOJPLOJEPTJMM-FMEAWWTOSA-N
- InChI
- InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14+,19-,20-,21+,23-,24-,25-,26-,28+/m1/s1
- IUPAC Name
- (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
- SMILES
- [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(O)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
- Reactions
- Etoposide Etoposide catechol
- Etoposide catechol Etoposide ortho-quinone
- Etoposide Etoposide catechol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.18806 predictedDeepCCS 1.0 (2019) [M+H]+ 225.08347 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.8614 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 113097
- ChEMBL
- CHEMBL3085432
- ZINC
- ZINC000077287212
- Predicted Properties
Property Value Source Water Solubility 1.1 mg/mL ALOGPS logP 1.63 ALOGPS logP 1.01 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 171.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 134.54 m3·mol-1 Chemaxon Polarizability 55.86 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon