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Pharmaceutical impurity

Tacrolimus EP Impurity F

Tacrolimus EP Impurity F is listed in the pharmaceutical impurity collection under CAS 1393890-33-9. Its represented structure has formula C44H69NO12 and a calculated molecular weight of 804.03 g/mol.

2D chemical structure

C C O O H O C O O O N O O H O O H O C O H ( R ) ( S ) ( S ) ( R ) ( S ) ( R ) ( S ) ( S ) ( R ) ( R ) ( R ) ( R ) ( S ) ( E ) ( E )

Chemical identity

Catalog name
Tacrolimus EP Impurity F
Common name
Tacrolimus EP Impurity F
Chemical name
(5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-8,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-7,9-dimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,4,16,22-pentone
CAS
1393890-33-9
SMILES
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)C(=O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
InChI
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(55-8)40(50)38(56-9)22-27(4)39(49)41(51)43(52)45-17-12-11-14-32(45)44(53)57-42(29(6)34(47)24-35(31)48)28(5)21-30-15-16-33(46)36(23-30)54-7/h10,19,21,26-27,29-34,36-38,40,42,46-47,50H,1,11-18,20,22-24H2,2-9H3/b25-19+,28-21+/t26-,27+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,42+/m0/s1
InChIKey
ZPKGWFOANXPORW-RCRFZRKUSA-N
Associated API
Tacrolimus

Record ID: A10fa04fd2eed

Computed properties

C44H69NO12 Molecular formula
804.031 g/molMolecular weight
803.482 DaMonoisotopic exact mass
186.2 ŲTopological polar surface area
4.4816 Calculated LogP (Wildman–Crippen)
213.7834 cm³/molMolar refractivity (Wildman–Crippen)
12 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 60 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 weight804.03196.88
Calculated LogP (Wildman–Crippen)4.481684.45
Topological polar surface area186.293.98
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors381.39
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC44H69NO12dimensionless
Molecular weight804.031g/mol
Monoisotopic exact mass803.482Da
Topological polar surface area186.2Ų
Calculated LogP (Wildman–Crippen)4.4816dimensionless
Molar refractivity (Wildman–Crippen)213.7834cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors3count
Rotatable bonds (strict)7count
Heavy atoms57count
Heteroatoms13count
Rings3count
Aromatic rings0count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters13count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area338.7498Ų
Valence electrons322count
Radical electrons0count
Bertz complexity1,457.9141index
Balaban J2.0697index

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 Tacrolimus EP Impurity F

Qualification and safety assessment of Tacrolimus EP Impurity F

Explore toxicological qualification of Tacrolimus EP Impurity F and ICH M7 mutagenic impurity assessment of Tacrolimus EP Impurity F for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tacrolimus EP Impurity F and acceptable intake and limit justification for Tacrolimus EP Impurity F. 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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