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Molecule
Fostriecin Sodium
CAS: 87860-39-7 · C19H27NaO9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87860-39-7
- Molecular Formula
- C19H27NaO9P
- Molecular Mass
- 453.38 g/mol
Identifiers
CAS Registry Number
87860-39-7
SMILES
C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=CC=C/C=C/CO)OP(=O)(O)O.[Na]
InChI Key
JUSDOSJWBHHCBI-IAVQPKKASA-N
InChI
InChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/b3-2-,6-4+,8-5-,12-11+;/t15-,16+,17+,19+;/m0./s1
Names and Synonyms
- Fostriecin Sodium Common Name
- 2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraen-1-yl]-, sodium salt (1:1), (6R)- Synonym
- 2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraenyl]-, monosodium salt, (6R)- Synonym
- Fostriecin sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.38 g/mol | CAS Common Chemistry |
| 453.3800000000001 g/mol | RDKit | |
| 454.388 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC(C=CC(O)(C)C(OP(=O)(O)O)CC(O)C=CC=CC=CCO)CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/b3-2-,6-4+,8-5-,12-11+;/t15-,16+,17+,19+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUSDOSJWBHHCBI-IAVQPKKASA-N | CAS Common Chemistry |
| Name | Fostriecin sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.75 Ų | RDKit |
| 167.34 Ų | chempirical lib | |
| LogP | 0.6742999999999997 | RDKit |
| 0.6743 | RDKit | |
| Molar Refractivity | 111.20150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 453.12903835399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 453.38 g/mol. Edit any field — others recompute live.
