Metabolite Hydroxynorbuprenorphine

Name
Hydroxynorbuprenorphine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 445.5916
Monoisotopic: 445.282823363
Chemical Formula
C26H39NO5
InChI Key
LHQZGKOEAFHWBM-GAZCGFTGSA-N
InChI
InChI=1S/C25H35NO4.CH4O/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;1-2/h6-7,16-17,20,26-28H,8-13H2,1-5H3;2H,1H3/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; methanol
SMILES
CO.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1)=C(O)C=C4
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.16776
predicted
DeepCCS 1.0 (2019)
[M+H]+212.03181
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.63777
predicted
DeepCCS 1.0 (2019)
Not Available
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 FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon