Database / API & reference standards
API & reference standards13C6-Lys Octreotide Trifluoroacetate
13C6-Lys Octreotide Trifluoroacetate is listed in the API and reference-standard collection. Its represented structure has formula C51H67F3N10O12S2 and a calculated molecular weight of 1139.24 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- 13C6-Lys Octreotide Trifluoroacetate
- Common name
- 13C6-Lys Octreotide Trifluoroacetate
- Chemical name
- Not available
- CAS
- Not available
- SMILES
- CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[13CH]([13CH2][13CH2][13CH2][13CH2]N)[13C](=O)NC(C(C)O)C(=O)N1.O=C(O)C(F)(F)F
- InChI
- InChI=1S/C49H66N10O10S2.C2HF3O2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;3-2(4,5)1(6)7/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);(H,6,7)/i11+1,12+1,19+1,20+1,36+1,44+1;
- InChIKey
- MKNNOKGPGMXZPN-VEBYKNLPSA-N
- Associated API
- Octreotide
Record ID: A481a93d7101c
Computed properties
C51H67F3N10O12S2 Molecular formula
1,139.2371 g/molMolecular weight
1,138.4535 DaMonoisotopic exact mass
369.52 ŲTopological polar surface area
-0.1721 Calculated LogP (Wildman–Crippen)
285.7446 cm³/molMolar refractivity (Wildman–Crippen)
15 countHydrogen-bond acceptors
14 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. The structure contains 6 isotopically specified atoms. 10 potential atom stereocenters have unspecified configuration.
Molecular descriptor profile
Structural feature counts
Element composition
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
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 1,139.2371 | 99.16 |
| Calculated LogP (Wildman–Crippen) | -0.1721 | 12.67 |
| Topological polar surface area | 369.52 | 99.16 |
| Hydrogen-bond acceptors | 15 | 98.18 |
| Hydrogen-bond donors | 14 | 99.40 |
| Rotatable bonds (strict) | 17 | 97.79 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C51H67F3N10O12S2 | dimensionless |
| Molecular weight | 1,139.2371 | g/mol |
| Monoisotopic exact mass | 1,138.4535 | Da |
| Topological polar surface area | 369.52 | Ų |
| Calculated LogP (Wildman–Crippen) | -0.1721 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 285.7446 | cm³/mol |
| Hydrogen-bond acceptors | 15 | count |
| Hydrogen-bond donors | 14 | count |
| Rotatable bonds (strict) | 17 | count |
| Heavy atoms | 78 | count |
| Heteroatoms | 27 | count |
| Rings | 5 | count |
| Aromatic rings | 4 | count |
| Aliphatic rings | 1 | count |
| Saturated rings | 1 | count |
| Aromatic heterocycles | 1 | count |
| Aliphatic heterocycles | 1 | count |
| Saturated heterocycles | 1 | count |
| Aromatic carbocycles | 3 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.451 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 2 | count |
| Isotopically specified atoms | 6 | count |
| Potential atom stereocenters | 10 | count |
| Unspecified atom stereocenters | 10 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 454.8903 | Ų |
| Valence electrons | 426 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 2,619.1894 | index |
| Balaban J | 0 | index |
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 13C6-Lys Octreotide Trifluoroacetate
PDE, HBEL and impurity assessment for 13C6-Lys Octreotide Trifluoroacetate
For a substance-specific assessment, request a PDE report for 13C6-Lys Octreotide Trifluoroacetate or explore HBEL derivation for 13C6-Lys Octreotide Trifluoroacetate. These services address exposure limits using toxicological evidence and the intended use of the substance.
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Related Altox services and technical resources
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- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
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- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
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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