Metabolite Trabectedin metabolite M8a
- Name
- Trabectedin metabolite M8a
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6EEZ94SP3U
- CAS number
- Not Available
- Weight
- Average: 805.847
Monoisotopic: 805.251659167 - Chemical Formula
- C40H43N3O13S
- InChI Key
- JJILVPKJCPIGNI-PBCNNVIESA-N
- InChI
- InChI=1S/C40H43N3O13S/c1-16-33(56-17(2)44)29-28(36-34(16)54-15-55-36)23-13-53-39(50)40(21-12-25(51-4)24(45)10-18(21)6-7-41-40)14-57-37(29)31-30-27-19(9-22(42(30)3)38(49)43(23)31)8-20(11-26(46)47)35(52-5)32(27)48/h8,10,12,22-23,30-31,37-38,41,45,48-49H,6-7,9,11,13-15H2,1-5H3,(H,46,47)/t22-,23-,30+,31+,37+,38-,40+/m0/s1
- IUPAC Name
- 2-[(1R,2R,3R,11S,12S,14R,26R)-22-(acetyloxy)-5,6',12-trihydroxy-6,7'-dimethoxy-21,30-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]-4,6,8,15,20,22-hexaen-7-yl]acetic acid
- SMILES
- [H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(CC(O)=O)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
- Reactions
- Trabectedin Trabectedin metabolite M8a
- Trabectedin metabolite M8a Trabectedin metabolite M16e
- Trabectedin Trabectedin metabolite M8a
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 251.41359 predictedDeepCCS 1.0 (2019) [M+H]+ 253.23384 predictedDeepCCS 1.0 (2019) [M+Na]+ 259.22366 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.489 mg/mL ALOGPS logP 1.66 ALOGPS logP 0.58 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) 7.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 206.02 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 203.19 m3·mol-1 Chemaxon Polarizability 81.22 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 Yes Chemaxon