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Pharmaceutical impurity

Amrubicin Hydrochloride

Amrubicin Hydrochloride is listed in the pharmaceutical impurity collection under CAS 110311-30-3. Its represented structure has formula C25H26ClNO9 and a calculated molecular weight of 519.93 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Amrubicin Hydrochloride
Common name
Amrubicin Hydrochloride
Chemical name
(7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CAS
110311-30-3
SMILES
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.Cl
InChI
InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1
InChIKey
BHMLHEQFWVQAJS-IITOGVPQSA-N

Record ID: Afaa3e35a96be

Computed properties

C25H26ClNO9 Molecular formula
519.934 g/molMolecular weight
519.1296 DaMonoisotopic exact mass
176.61 ŲTopological polar surface area
1.0536 Calculated LogP (Wildman–Crippen)
126.4436 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
5 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 6 12 18 24 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 weight519.93486.95
Calculated LogP (Wildman–Crippen)1.053626.07
Topological polar surface area176.6192.92
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors594.13
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC25H26ClNO9dimensionless
Molecular weight519.934g/mol
Monoisotopic exact mass519.1296Da
Topological polar surface area176.61Ų
Calculated LogP (Wildman–Crippen)1.0536dimensionless
Molar refractivity (Wildman–Crippen)126.4436cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors5count
Rotatable bonds (strict)3count
Heavy atoms36count
Heteroatoms11count
Rings5count
Aromatic rings2count
Aliphatic rings3count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area211.5968Ų
Valence electrons192count
Radical electrons0count
Bertz complexity1,278.6616index
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 Amrubicin Hydrochloride

Qualification and safety assessment of Amrubicin Hydrochloride

Explore toxicological qualification of Amrubicin Hydrochloride and ICH M7 mutagenic impurity assessment of Amrubicin Hydrochloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Amrubicin Hydrochloride and acceptable intake and limit justification for Amrubicin Hydrochloride. 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 Amrubicin Hydrochloride

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