Metabolite Teniposide catechol
- Name
- Teniposide catechol
- Description
- Not Available
- Structure
Structure for Teniposide catechol
- Synonyms
- Not Available
- UNII
- 42VL44PZQ8
- CAS number
- Not Available
- Weight
- Average: 642.63
Monoisotopic: 642.1407122 - Chemical Formula
- C31H30O13S
- InChI Key
- HFNGFXBXLSRAKX-KHIFWGIGSA-N
- InChI
- InChI=1S/C31H30O13S/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/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1
- IUPAC Name
- (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-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]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1O)[C@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[C@@]([H])(O[C@]2([H])O[C@]3([H])C([H])([H])O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C2=C([H])C([H])=C([H])S2)[C@@]2([H])C([H])([H])OC(=O)[C@]12[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ZINC
- ZINC000098043967
- Predicted Properties
Property Value Source Water Solubility 0.0962 mg/mL ALOGPS logP 1.75 ALOGPS logP 2.64 Chemaxon logS -3.8 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 5 Chemaxon Refractivity 151.13 m3·mol-1 Chemaxon Polarizability 64.08 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