Metabolite Trabectedin metabolite M8b (ET-729)
- Name
- Trabectedin metabolite M8b (ET-729)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LZ2LK33748
- CAS number
- Not Available
- Weight
- Average: 747.811
Monoisotopic: 747.246179859 - Chemical Formula
- C38H41N3O11S
- InChI Key
- UPGCDKVJPIRNTG-BUURXMNCSA-N
- InChI
- InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1
- IUPAC Name
- (1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate
- SMILES
- [H][C@]12[C@@H]3N[C@@H](CC4=C3C(O)=C(OC)C(C)=C4)[C@H](O)N1[C@H]1COC(=O)[C@]3(CS[C@@H]2C2=C(OC(C)=O)C(C)=C4OCOC4=C12)NCCC1=C3C=C(OC)C(O)=C1
- Reactions
- Trabectedin Trabectedin metabolite M8b (ET-729)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.9903179 predictedDarkChem Lite v0.1.0 [M-H]- 249.51843 predictedDeepCCS 1.0 (2019) [M+H]+ 257.0493179 predictedDarkChem Lite v0.1.0 [M+H]+ 251.41386 predictedDeepCCS 1.0 (2019) [M+Na]+ 256.7123179 predictedDarkChem Lite v0.1.0 [M+Na]+ 257.32727 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24713272
- ChEMBL
- CHEMBL506526
- ZINC
- ZINC000150555718
- Predicted Properties
Property Value Source Water Solubility 0.279 mg/mL ALOGPS logP 1.83 ALOGPS logP 3.58 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.28 Chemaxon pKa (Strongest Basic) 7.74 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 177.51 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 191.63 m3·mol-1 Chemaxon Polarizability 75.86 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon