Metabolite Norbuprenorphine

Name
Norbuprenorphine
Description
Not Available
Structure
Synonyms
Not Available
UNII
7E53B4O073
CAS number
Not Available
Weight
Average: 413.5497
Monoisotopic: 413.256608613
Chemical Formula
C25H35NO4
InChI Key
YOYLLRBMGQRFTN-IOMBULRVSA-N
InChI
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
IUPAC Name
(1S,2R,6S,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol
SMILES
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9135000000-45e0d329ab9294ed4317
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0000900000-d0e136497c0156c9680f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0000900000-b04b0200f02b897bb6ef
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0000900000-18c86464a0d8a8e11bf8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0143900000-52c84cfc3c7de4f83891
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03dr-0490100000-61fc9d6ff83269e9fe09
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-2a3863736119611d02c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-3403783aae073803cade
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0004900000-506e6e83af71e1f95ffe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-86da9441433288f49e1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0002900000-3c0e98dd2ca63ba35234
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03l4-2009200000-f286da994abdcdf0d95f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.1382733
predicted
DarkChem Lite v0.1.0
[M-H]-206.487
predicted
DeepCCS 1.0 (2019)
[M+H]+201.7036733
predicted
DarkChem Lite v0.1.0
[M+H]+208.3824
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.2718733
predicted
DarkChem Lite v0.1.0
[M+Na]+214.16066
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060546
ChemSpider
102911
ChEBI
172315
ChEMBL
CHEMBL1743323
ZINC
ZINC000006031944
Wikipedia
Norbuprenorphine
Predicted Properties
PropertyValueSource
Water Solubility0.0259 mg/mLALOGPS
logP3.19ALOGPS
logP2.3Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.8Chemaxon
pKa (Strongest Basic)10.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area70.95 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity114.53 m3·mol-1Chemaxon
Polarizability45.89 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon