Altox

Database / API & reference standards

API & reference standards

Bisoprolol fumarate

Bisoprolol fumarate is listed in the API and reference-standard collection under CAS 104344-23-2. Its represented structure has formula C40H66N2O12 and a calculated molecular weight of 766.97 g/mol.

2D chemical structure

N H O H O O O N H O H O O O O H O O O H ( E )

Chemical identity

Catalog name
Bisoprolol fumarate
Common name
Bisoprolol fumarate
Chemical name
(E)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
CAS
104344-23-2
SMILES
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
VMDFASMUILANOL-WXXKFALUSA-N
Associated API
Bisoprolol Fumarate | Bisoprolol Hemifumarate; Bisoprolol Fumarate

Record ID: Aac324ae80d30

Computed properties

C40H66N2O12 Molecular formula
766.97 g/molMolecular weight
766.4616 DaMonoisotopic exact mass
194.5 ŲTopological polar surface area
4.4436 Calculated LogP (Wildman–Crippen)
208.0646 cm³/molMolar refractivity (Wildman–Crippen)
12 countHydrogen-bond acceptors
6 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. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 8 16 24 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 60 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 weight766.9796.32
Calculated LogP (Wildman–Crippen)4.443683.98
Topological polar surface area194.594.82
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors696.36
Rotatable bonds (strict)2699.35

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC40H66N2O12dimensionless
Molecular weight766.97g/mol
Monoisotopic exact mass766.4616Da
Topological polar surface area194.5Ų
Calculated LogP (Wildman–Crippen)4.4436dimensionless
Molar refractivity (Wildman–Crippen)208.0646cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors6count
Rotatable bonds (strict)26count
Heavy atoms54count
Heteroatoms14count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area321.3099Ų
Valence electrons308count
Radical electrons0count
Bertz complexity1,142.9716index
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 Bisoprolol fumarate

PDE, HBEL and impurity assessment for Bisoprolol fumarate

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

For pharmaceutical development, explore prediction of degradation products of Bisoprolol fumarate and qualification of impurities related to Bisoprolol fumarate.

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.

Discuss an assessment for Bisoprolol fumarate

Explore Altox services and software through the Altox Pharma-Hub.