Metabolite Hydroxybuprenorphine

Name
Hydroxybuprenorphine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 499.682
Monoisotopic: 499.329773555
Chemical Formula
C30H45NO5
InChI Key
CWQOOBMAWVNZSC-RZIPZOSSSA-N
InChI
InChI=1S/C29H41NO4.CH4O/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;1-2/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;2H,1H3/t20-,21-,24-,26+,27-,28+,29-;/m1./s1
IUPAC Name
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-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@@]35CCN1CC1CC1)=C(O)C=C4
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.6505
predicted
DeepCCS 1.0 (2019)
[M+H]+228.54591
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.32426
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060547
ChemSpider
30778571
Predicted Properties
PropertyValueSource
Water Solubility0.0168 mg/mLALOGPS
logP4.53ALOGPS
logP3.55Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.42Chemaxon
pKa (Strongest Basic)9.63Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area62.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity131.76 m3·mol-1Chemaxon
Polarizability53.03 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon