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Molecule
Estramustine Phosphate Sodium
CAS: 52205-73-9 · C23H32Cl2NNa2O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52205-73-9
- Molecular Formula
- C23H32Cl2NNa2O6P
- Molecular Mass
- 566.37 g/mol
Identifiers
CAS Registry Number
52205-73-9
SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O.[Na].[Na]
InChI Key
IVXNINGCQWCJJG-VVSKJQCTSA-N
InChI
InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/t18-,19-,20+,21+,23+;;/m1../s1
Names and Synonyms
- Estramustine Phosphate Sodium Common Name
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[N,N-bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), sodium salt (1:2) Synonym
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), disodium salt Synonym
- Estramustine phosphate sodium Synonym
- Estracyt Synonym
- Estramustine phosphate disodium Synonym
- Emcyt Synonym
- Estramustine phosphate disodium salt Synonym
- Ro 21-8837/001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 566.37 g/mol | CAS Common Chemistry |
| 566.3700000000002 g/mol | RDKit | |
| 568.38 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OP(=O)(O)O)CCC34)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/t18-,19-,20+,21+,23+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVXNINGCQWCJJG-VVSKJQCTSA-N | CAS Common Chemistry |
| Name | Estramustine phosphate sodium | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.3 Ų | RDKit |
| LogP | 4.537400000000005 | RDKit |
| 4.5374 | RDKit | |
| Molar Refractivity | 138.5211 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 565.113968294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 566.37 g/mol. Edit any field — others recompute live.
