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API & reference standards

Docetaxel Hydrate

Docetaxel Hydrate is listed in the API and reference-standard collection under CAS 700367-34-6. Its represented structure has formula C43H55NO15 and a calculated molecular weight of 825.90 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Docetaxel Hydrate
Common name
Docetaxel Hydrate
Chemical name
Not available
CAS
700367-34-6
SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O
InChI
InChI=1S/C43H53NO14.H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;/m0./s1
InChIKey
YWKYKORYUFJSCV-XKIQGVRMSA-N
Associated API
Docetaxel Hydrate

Record ID: Ae86a1ee5e8c8

Computed properties

C43H55NO15 Molecular formula
825.905 g/molMolecular weight
825.3572 DaMonoisotopic exact mass
255.95 ŲTopological polar surface area
2.4349 Calculated LogP (Wildman–Crippen)
207.2182 cm³/molMolar refractivity (Wildman–Crippen)
14 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 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 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 weight825.90597.27
Calculated LogP (Wildman–Crippen)2.434951.00
Topological polar surface area255.9597.83
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors594.13
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC43H55NO15dimensionless
Molecular weight825.905g/mol
Monoisotopic exact mass825.3572Da
Topological polar surface area255.95Ų
Calculated LogP (Wildman–Crippen)2.4349dimensionless
Molar refractivity (Wildman–Crippen)207.2182cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors5count
Rotatable bonds (strict)8count
Heavy atoms59count
Heteroatoms16count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms0.5581fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters11count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area341.6717Ų
Valence electrons322count
Radical electrons0count
Bertz complexity1,978.3416index
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 Docetaxel Hydrate

PDE, HBEL and impurity assessment for Docetaxel Hydrate

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

For pharmaceutical development, explore prediction of degradation products of Docetaxel Hydrate and qualification of impurities related to Docetaxel Hydrate.

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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