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Molecule
(Sp-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-Κn1,Κn2]Bis(Tetradecanoato-Κo)Platinum
CAS: 141977-79-9 · C34H68N2O4Pt
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141977-79-9
- Molecular Formula
- C34H68N2O4Pt
- Molecular Mass
- 764.01 g/mol
Identifiers
CAS Registry Number
141977-79-9
SMILES
CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].N[C@@H]1CCCC[C@H]1N.[Pt+2]
InChI Key
BGIHRZPJIYJKAZ-BLUNCNMSSA-L
InChI
InChI=1S/2C14H28O2.C6H14N2.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-5-3-1-2-4-6(5)8;/h2*2-13H2,1H3,(H,15,16);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..1./s1
Names and Synonyms
- (Sp-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-Κn1,Κn2]Bis(Tetradecanoato-Κo)Platinum Synonym
- Platinum, [(1R,2R)-1,2-cyclohexanediamine-κN1,κN2]bis(tetradecanoato-κO)-, (SP-4-2)- Synonym
- Platinum, (1,2-cyclohexanediamine-κN,κN′)bis(tetradecanoato-κO)-, [SP-4-2-[1R-(trans)]]- Synonym
- Platinum, [(1R,2R)-1,2-cyclohexanediamine-κN,κN′]bis(tetradecanoato-κO)-, (SP-4-2)- Synonym
- (SP-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2]bis(tetradecanoato-κO)platinum Synonym
- SM 11355 Synonym
- Platinum, (1,2-cyclohexanediamine-N,N′)bis(tetradecanoato-O)-, [SP-4-2-(1R-trans)]- Synonym
- Cyclohexane-(1R,2R)-diamineplatinum(II) dimyristate Synonym
- Miriplatin Synonym
- [(1R,2R)-1,2-Cyclohexanediamine]bis(myristato)platinum Synonym
- Miripla Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 764.01 g/mol | CAS Common Chemistry |
| 764.0060000000004 g/mol | RDKit | |
| 764.006 g/mol | RDKit | |
| 768.044 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-][Pt+2]1([O-]C(=O)CCCCCCCCCCCCC)[NH2]C2CCCCC2[NH2]1)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/2C14H28O2.C6H14N2.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-5-3-1-2-4-6(5)8;/h2*2-13H2,1H3,(H,15,16);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGIHRZPJIYJKAZ-BLUNCNMSSA-L | CAS Common Chemistry |
| Name | (SP-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2]bis(tetradecanoato-κO)platinum | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.29999999999998 Ų | RDKit |
| 132.3 Ų | RDKit | |
| LogP | 7.087300000000006 | RDKit |
| 7.0873 | RDKit | |
| Molar Refractivity | 166.58879999999974 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 763.482699756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 764.01 g/mol. Edit any field — others recompute live.
