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Pharmaceutical impurity

13-Deoxydaunorubicin HCl

13-Deoxydaunorubicin HCl is listed in the pharmaceutical impurity collection under CAS 65360-28-3. Its represented structure has formula C27H32ClNO9 and a calculated molecular weight of 550.00 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
13-Deoxydaunorubicin HCl
Common name
13-Deoxydaunorubicin HCl
Chemical name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CAS
65360-28-3
SMILES
CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.Cl
InChI
InChI=1S/C27H31NO9.ClH/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32;/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3;1H/t11-,14-,16-,17-,22+,27-;/m0./s1
InChIKey
RJBRMLBEOWYERX-RYQLBYGJSA-N

Record ID: A00d1d66619bf

Computed properties

C27H32ClNO9 Molecular formula
550.004 g/molMolecular weight
549.1766 DaMonoisotopic exact mass
168.77 ŲTopological polar surface area
2.2717 Calculated LogP (Wildman–Crippen)
137.2006 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 8 16 24 32 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 weight550.00489.21
Calculated LogP (Wildman–Crippen)2.271747.59
Topological polar surface area168.7792.07
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors594.13
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H32ClNO9dimensionless
Molecular weight550.004g/mol
Monoisotopic exact mass549.1766Da
Topological polar surface area168.77Ų
Calculated LogP (Wildman–Crippen)2.2717dimensionless
Molar refractivity (Wildman–Crippen)137.2006cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors5count
Rotatable bonds (strict)4count
Heavy atoms38count
Heteroatoms11count
Rings5count
Aromatic rings2count
Aliphatic rings3count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.4815fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area225.2787Ų
Valence electrons206count
Radical electrons0count
Bertz complexity1,286.0399index
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 13-Deoxydaunorubicin HCl

Qualification and safety assessment of 13-Deoxydaunorubicin HCl

Explore toxicological qualification of 13-Deoxydaunorubicin HCl and ICH M7 mutagenic impurity assessment of 13-Deoxydaunorubicin HCl for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 13-Deoxydaunorubicin HCl and acceptable intake and limit justification for 13-Deoxydaunorubicin HCl. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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