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Pharmaceutical impurity

Kaempferol-3-o-rutinoside

Kaempferol-3-o-rutinoside is listed in the pharmaceutical impurity collection under CAS 17650-84-9. Its represented structure has formula C27H30O15 and a calculated molecular weight of 594.52 g/mol.

2D chemical structure

O O O O O H O O H H O O O H O H H O O H H O H O ( S ) ( R ) ( R ) ( S ) ( R ) ( S ) ( S ) ( R ) ( R ) ( R )

Chemical identity

Catalog name
Kaempferol-3-o-rutinoside
Common name
Kaempferol-3-o-rutinoside
Chemical name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CAS
17650-84-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
InChIKey
RTATXGUCZHCSNG-QHWHWDPRSA-N

Record ID: A2aefea8429db

Computed properties

C27H30O15 Molecular formula
594.522 g/molMolecular weight
594.1585 DaMonoisotopic exact mass
249.2 ŲTopological polar surface area
-1.3927 Calculated LogP (Wildman–Crippen)
138.5312 cm³/molMolar refractivity (Wildman–Crippen)
15 countHydrogen-bond acceptors
9 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 8 16 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 weight594.52291.60
Calculated LogP (Wildman–Crippen)-1.39275.87
Topological polar surface area249.297.71
Hydrogen-bond acceptors1598.18
Hydrogen-bond donors998.56
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H30O15dimensionless
Molecular weight594.522g/mol
Monoisotopic exact mass594.1585Da
Topological polar surface area249.2Ų
Calculated LogP (Wildman–Crippen)-1.3927dimensionless
Molar refractivity (Wildman–Crippen)138.5312cm³/mol
Hydrogen-bond acceptors15count
Hydrogen-bond donors9count
Rotatable bonds (strict)6count
Heavy atoms42count
Heteroatoms15count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4444fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area236.1064Ų
Valence electrons228count
Radical electrons0count
Bertz complexity1,473.1171index
Balaban J1.4596index

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 Kaempferol-3-o-rutinoside

Qualification and safety assessment of Kaempferol-3-o-rutinoside

Explore toxicological qualification of Kaempferol-3-o-rutinoside and ICH M7 mutagenic impurity assessment of Kaempferol-3-o-rutinoside for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Kaempferol-3-o-rutinoside and acceptable intake and limit justification for Kaempferol-3-o-rutinoside. 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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