Metabolite Naloxol

Name

Naloxol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K2SIX47W55

CAS number

Not Available

Weight

Average: 329.396
Monoisotopic: 329.162708225

Chemical Formula

C₁₉H₂₃NO₄

InChI Key

HMWHERQFMBEHNG-DMOGFEGYSA-N

InChI

InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17+,18+,19-/m1/s1

IUPAC Name

(1S,5R,13R,17S)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol

SMILES

[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2([H])O

Reactions

Naloxone

Naloxol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-2caaefc07dd869ea1f63
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-341cc5e9b2b1f3020c12
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0049000000-07f721674a7282af69ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-7fc1a63a175e87ae812b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l0-1097000000-84681dc69ce7a4e63976
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0019000000-6ddd6a9264e6dd05ca25

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.99043	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.34843	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.17696	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 34981129
Wikipedia: Naloxol

Predicted Properties

Property	Value	Source
Water Solubility	5.03 mg/mL	ALOGPS
logP	1.32	ALOGPS
logP	1.04	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.14	Chemaxon
pKa (Strongest Basic)	8.54	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	73.16 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	89.62 m³·mol^-1	Chemaxon
Polarizability	34.58 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Naloxol

Structure for Naloxol

Collision Cross Sections (CCS)