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API & reference standards

Oxymorphone Hydrochloride Monohydrate

Oxymorphone Hydrochloride Monohydrate is listed in the API and reference-standard collection under CAS 1033330-03-8. Its represented structure has formula C17H22ClNO5 and a calculated molecular weight of 355.82 g/mol.

2D chemical structure

N O H O O H O H C l H 2 O H H ( S ) ( R ) ( S ) ( R )

Chemical identity

Catalog name
Oxymorphone Hydrochloride Monohydrate
Common name
Oxymorphone Hydrochloride Monohydrate
Chemical name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrate;hydrochloride
CAS
1033330-03-8
SMILES
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl.O
InChI
InChI=1S/C17H19NO4.ClH.H2O/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9;;/h2-3,12,15,19,21H,4-8H2,1H3;1H;1H2/t12-,15+,16+,17-;;/m1../s1
InChIKey
VLPORDTVKOPOLC-YNLRGPPVSA-N

Record ID: A2999e85c6f08

Computed properties

C17H22ClNO5 Molecular formula
355.818 g/molMolecular weight
355.1187 DaMonoisotopic exact mass
101.5 ŲTopological polar surface area
0.3423 Calculated LogP (Wildman–Crippen)
88.9924 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight355.81859.50
Calculated LogP (Wildman–Crippen)0.342317.06
Topological polar surface area101.573.21
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H22ClNO5dimensionless
Molecular weight355.818g/mol
Monoisotopic exact mass355.1187Da
Topological polar surface area101.5Ų
Calculated LogP (Wildman–Crippen)0.3423dimensionless
Molar refractivity (Wildman–Crippen)88.9924cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms24count
Heteroatoms7count
Rings5count
Aromatic rings1count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.5882fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms1count
Bridgehead atoms2count
Labute approximate surface area145.6797Ų
Valence electrons132count
Radical electrons0count
Bertz complexity725.1776index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Oxymorphone Hydrochloride Monohydrate

PDE, HBEL and impurity assessment for Oxymorphone Hydrochloride Monohydrate

For a substance-specific assessment, request a PDE report for Oxymorphone Hydrochloride Monohydrate or explore HBEL derivation for Oxymorphone Hydrochloride Monohydrate. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Oxymorphone Hydrochloride Monohydrate and qualification of impurities related to Oxymorphone Hydrochloride Monohydrate.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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