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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-0109630000-ce1e115f413b5b394152
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.69601
predicted
DeepCCS 1.0 (2019)
[M+H]+219.99663
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.75179
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060709
ChemSpider
158769
ChEBI
172093
Predicted Properties
PropertyValueSource
Water Solubility0.000311 mg/mLALOGPS
logP1.7ALOGPS
logP-0.77Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)12.89Chemaxon
pKa (Strongest Basic)7.96Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.93 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity152.5 m3·mol-1Chemaxon
Polarizability58.49 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon