Metabolite Desacetylvinblastine
- Name
- Desacetylvinblastine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2Q5SB43WZ2
- CAS number
- Not Available
- Weight
- Average: 768.9374
Monoisotopic: 768.409814788 - Chemical Formula
- C44H56N4O8
- InChI Key
- NDMPLJNOPCLANR-CYJJREDESA-N
- InChI
- InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42?,43-,44-/m0/s1
- IUPAC Name
- methyl (9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-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
- [H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1
- Reactions
- Vinblastine Desacetylvinblastine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 294.5116212 predictedDarkChem Lite v0.1.0 [M-H]- 291.9206212 predictedDarkChem Lite v0.1.0 [M-H]- 294.5116212 predictedDarkChem Lite v0.1.0 [M-H]- 291.9206212 predictedDarkChem Lite v0.1.0 [M-H]- 256.47836 predictedDeepCCS 1.0 (2019) [M-H]- 256.47836 predictedDeepCCS 1.0 (2019) [M+H]+ 295.8030212 predictedDarkChem Lite v0.1.0 [M+H]+ 289.8757212 predictedDarkChem Lite v0.1.0 [M+H]+ 295.8030212 predictedDarkChem Lite v0.1.0 [M+H]+ 289.8757212 predictedDarkChem Lite v0.1.0 [M+H]+ 258.13156 predictedDeepCCS 1.0 (2019) [M+H]+ 258.13156 predictedDeepCCS 1.0 (2019) [M+Na]+ 294.9687212 predictedDarkChem Lite v0.1.0 [M+Na]+ 289.6077212 predictedDarkChem Lite v0.1.0 [M+Na]+ 294.9687212 predictedDarkChem Lite v0.1.0 [M+Na]+ 289.6077212 predictedDarkChem Lite v0.1.0 [M+Na]+ 264.28842 predictedDeepCCS 1.0 (2019) [M+Na]+ 264.28842 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061054
- ChemSpider
- 35031838
- Predicted Properties
Property Value Source Water Solubility 0.0551 mg/mL ALOGPS logP 3.65 ALOGPS logP 3.74 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 10.9 Chemaxon pKa (Strongest Basic) 8.75 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 148.03 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 213.27 m3·mol-1 Chemaxon Polarizability 83.5 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