Metabolite Teniposide o-quinone derivative
- Name
- Teniposide o-quinone derivative
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 640.611
Monoisotopic: 640.125061672 - Chemical Formula
- C31H28O13S
- InChI Key
- SUZOUIWTKWTHGX-LRXLMJOTSA-N
- InChI
- InChI=1S/C31H28O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-31,34-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30?,31-/m0/s1
- IUPAC Name
- 5-[(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl]-3-methoxycyclohexa-3,5-diene-1,2-dione
- 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])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1
- Reactions
- Teniposide Teniposide catechol derivative
- Teniposide catechol derivative Teniposide o-quinone derivative
- Teniposide Teniposide catechol derivative
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 228.08891 predictedDeepCCS 1.0 (2019) [M+H]+ 229.98433 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.89665 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 59695373
- Predicted Properties
Property Value Source Water Solubility 0.0535 mg/mL ALOGPS logP 1.78 ALOGPS logP 2.08 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.27 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 165.51 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 151.78 m3·mol-1 Chemaxon Polarizability 61.7 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon