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API & reference standards

4-Epianhydrotetracycline hydrochloride

4-Epianhydrotetracycline hydrochloride is listed in the API and reference-standard collection under CAS 4465-65-0. Its represented structure has formula C22H23ClN2O7 and a calculated molecular weight of 462.89 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
4-Epianhydrotetracycline hydrochloride
Common name
4-Epianhydrotetracycline hydrochloride
Chemical name
(4R,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;hydrochloride
CAS
4465-65-0
SMILES
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]1C2.Cl
InChI
InChI=1S/C22H22N2O7.ClH/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28;/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30);1H/t11-,16+,22-;/m0./s1
InChIKey
XBSQEFHDCDFNJU-MOMXNFOMSA-N
Associated API
Tetracycline | Tetracycline Hydrochloride; Chlortetracycline Hydrochloride

Record ID: A64c81b91abda

Computed properties

C22H23ClN2O7 Molecular formula
462.886 g/molMolecular weight
462.1194 DaMonoisotopic exact mass
161.39 ŲTopological polar surface area
0.8776 Calculated LogP (Wildman–Crippen)
117.0681 cm³/molMolar refractivity (Wildman–Crippen)
8 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 5 10 15 20 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 weight462.88680.72
Calculated LogP (Wildman–Crippen)0.877623.61
Topological polar surface area161.3991.05
Hydrogen-bond acceptors887.87
Hydrogen-bond donors594.13
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H23ClN2O7dimensionless
Molecular weight462.886g/mol
Monoisotopic exact mass462.1194Da
Topological polar surface area161.39Ų
Calculated LogP (Wildman–Crippen)0.8776dimensionless
Molar refractivity (Wildman–Crippen)117.0681cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors5count
Rotatable bonds (strict)2count
Heavy atoms32count
Heteroatoms10count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.3182fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area188.7054Ų
Valence electrons170count
Radical electrons0count
Bertz complexity1,236.7451index
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 4-Epianhydrotetracycline hydrochloride

PDE, HBEL and impurity assessment for 4-Epianhydrotetracycline hydrochloride

For a substance-specific assessment, request a PDE report for 4-Epianhydrotetracycline hydrochloride or explore HBEL derivation for 4-Epianhydrotetracycline hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of 4-Epianhydrotetracycline hydrochloride and qualification of impurities related to 4-Epianhydrotetracycline hydrochloride.

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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