Metabolite 17-desacetyl-rocuronium
- Name
- 17-desacetyl-rocuronium
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1UGT518V8L
- CAS number
- Not Available
- Weight
- Average: 567.642
Monoisotopic: 566.308306155 - Chemical Formula
- C30H51BrN2O3
- InChI Key
- KJLODZNGZVUFDC-DSBFZBMTSA-M
- InChI
- InChI=1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1
- IUPAC Name
- 1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-dihydroxy-9a,11a-dimethyl-8-(morpholin-4-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium bromide
- SMILES
- [Br-].C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOCC3)[C@@H]1C[C@@H]([C@@H]2O)[N+]1(CC=C)CCCC1
- Reactions
- Rocuronium 17-desacetyl-rocuronium
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-0109630000-ce1e115f413b5b394152 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.69601 predictedDeepCCS 1.0 (2019) [M+H]+ 219.99663 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.75179 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060709
- ChemSpider
- 158769
- ChEBI
- 172093
- Predicted Properties
Property Value Source Water Solubility 0.000311 mg/mL ALOGPS logP 1.7 ALOGPS logP -0.77 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) 12.89 Chemaxon pKa (Strongest Basic) 7.96 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.93 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 152.5 m3·mol-1 Chemaxon Polarizability 58.49 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon