Metabolite 4-O-deacetylvinflunine
- Name
- 4-O-deacetylvinflunine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 774.907
Monoisotopic: 774.380406356 - Chemical Formula
- C43H52F2N4O7
- InChI Key
- KOJZALZUYVNBEK-SQUPDNBXSA-N
- InChI
- InChI=1S/C43H52F2N4O7/c1-7-40-13-10-15-49-16-14-41(34(40)49)28-18-29(32(54-4)19-31(28)47(3)35(41)43(53,36(40)50)38(52)56-6)42(37(51)55-5)20-24-17-25(39(2,44)45)22-48(21-24)23-27-26-11-8-9-12-30(26)46-33(27)42/h8-13,18-19,24-25,34-36,46,50,53H,7,14-17,20-23H2,1-6H3/t24-,25+,34-,35+,36+,40+,41+,42-,43-/m0/s1
- IUPAC Name
- methyl (1R,9R,10S,11R,12R,19R)-4-[(1R,12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
- SMILES
- CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2O)C(=O)OC
- Reactions
- Vinflunine 4-O-deacetylvinflunine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 278.26825 predictedDeepCCS 1.0 (2019) [M+H]+ 279.99228 predictedDeepCCS 1.0 (2019) [M+Na]+ 286.322 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0191 mg/mL ALOGPS logP 4.17 ALOGPS logP 4.2 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10.9 Chemaxon pKa (Strongest Basic) 8.48 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 127.8 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 207.38 m3·mol-1 Chemaxon Polarizability 81.89 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon