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Database / Pharmaceutical impurity

Pharmaceutical impurity

Buserelin for peak identification

Buserelin for peak identification is listed in the pharmaceutical impurity collection under CAS 68630-75-1. Its represented structure has formula C62H90N16O15 and a calculated molecular weight of 1299.50 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Buserelin for peak identification
Common name
Buserelin for peak identification
Chemical name
Not available
CAS
68630-75-1
SMILES
CC(=O)O.CCN=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](COC(C)(C)C)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1
InChI
InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1
InChIKey
PYMDEDHDQYLBRT-DRIHCAFSSA-N
Associated API
buserelin

Record ID: A2daf295c3526

Computed properties

C62H90N16O15 Molecular formula
1,299.499 g/molMolecular weight
1,298.6772 DaMonoisotopic exact mass
506.98 ŲTopological polar surface area
6.1942 Calculated LogP (Wildman–Crippen)
356.1998 cm³/molMolar refractivity (Wildman–Crippen)
16 countHydrogen-bond acceptors
17 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 2 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 10 20 30 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 20 40 60 80 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 weight1,299.49999.62
Calculated LogP (Wildman–Crippen)6.194295.29
Topological polar surface area506.9899.70
Hydrogen-bond acceptors1698.65
Hydrogen-bond donors1799.71
Rotatable bonds (strict)3299.70

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC62H90N16O15dimensionless
Molecular weight1,299.499g/mol
Monoisotopic exact mass1,298.6772Da
Topological polar surface area506.98Ų
Calculated LogP (Wildman–Crippen)6.1942dimensionless
Molar refractivity (Wildman–Crippen)356.1998cm³/mol
Hydrogen-bond acceptors16count
Hydrogen-bond donors17count
Rotatable bonds (strict)32count
Heavy atoms93count
Heteroatoms31count
Rings6count
Aromatic rings4count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5323fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area537.642Ų
Valence electrons508count
Radical electrons0count
Bertz complexity3,366.5587index
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 Buserelin for peak identification

Qualification and safety assessment of Buserelin for peak identification

Explore toxicological qualification of Buserelin for peak identification and ICH M7 mutagenic impurity assessment of Buserelin for peak identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Buserelin for peak identification and acceptable intake and limit justification for Buserelin for peak identification. The relevant approach depends on the available evidence, exposure and duration of use.

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 Buserelin for peak identification

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