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Pharmaceutical impurity

7-O-Acetylpaclitaxel

7-O-Acetylpaclitaxel is listed in the pharmaceutical impurity collection under CAS 92950-39-5. Its represented structure has formula C49H53NO15 and a calculated molecular weight of 895.96 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
7-O-Acetylpaclitaxel
Common name
7-O-Acetylpaclitaxel
Chemical name
Not available
CAS
92950-39-5
SMILES
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChI
InChI=1S/C49H53NO15/c1-26-33(63-45(58)38(54)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)39(62-28(3)52)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1
InChIKey
QHVFIEKTXYELRR-XOVTVWCYSA-N

Record ID: Ace3c110de46e

Computed properties

C49H53NO15 Molecular formula
895.955 g/molMolecular weight
895.3415 DaMonoisotopic exact mass
230.85 ŲTopological polar surface area
4.8813 Calculated LogP (Wildman–Crippen)
228.9369 cm³/molMolar refractivity (Wildman–Crippen)
15 countHydrogen-bond acceptors
3 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 N O 0 15 30 45 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 weight895.95598.11
Calculated LogP (Wildman–Crippen)4.881388.64
Topological polar surface area230.8597.17
Hydrogen-bond acceptors1598.18
Hydrogen-bond donors381.39
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC49H53NO15dimensionless
Molecular weight895.955g/mol
Monoisotopic exact mass895.3415Da
Topological polar surface area230.85Ų
Calculated LogP (Wildman–Crippen)4.8813dimensionless
Molar refractivity (Wildman–Crippen)228.9369cm³/mol
Hydrogen-bond acceptors15count
Hydrogen-bond donors3count
Rotatable bonds (strict)11count
Heavy atoms65count
Heteroatoms16count
Rings7count
Aromatic rings3count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles3count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms0.449fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters11count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area375.0743Ų
Valence electrons344count
Radical electrons0count
Bertz complexity2,418.1213index
Balaban J1.4333index

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 7-O-Acetylpaclitaxel

Qualification and safety assessment of 7-O-Acetylpaclitaxel

Explore toxicological qualification of 7-O-Acetylpaclitaxel and ICH M7 mutagenic impurity assessment of 7-O-Acetylpaclitaxel for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-O-Acetylpaclitaxel and acceptable intake and limit justification for 7-O-Acetylpaclitaxel. 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.

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