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Molecule
Estramustine
CAS: 2998-57-4 · C23H31Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2998-57-4
- Molecular Formula
- C23H31Cl2NO3
- Molecular Mass
- 440.41 g/mol
Identifiers
CAS Registry Number
2998-57-4
SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI Key
FRPJXPJMRWBBIH-RBRWEJTLSA-N
InChI
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
Names and Synonyms
- Estramustine Synonym
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[bis(2-chloroethyl)carbamate] Synonym
- Estradiol, 3-[bis(2-chloroethyl)carbamate] Synonym
- Carbamic acid, bis(2-chloroethyl)-, 17β-hydroxyestra-1,3,5(10)-trien-3-yl ester Synonym
- Estramustine Synonym
- Leo 275 Synonym
- 17β-Estradiol 3-[bis(2-chloroethyl)carbamate] Synonym
- Estradiol 3-[N,N-bis(2-chloroethyl)carbamate] Synonym
- Estracty Synonym
- Ro 22-2296/000 Synonym
- NSC 89201 Synonym
- β-Estradiol 3-[N,N-bis(2-chloroethyl)carbamate] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.41 g/mol | CAS Common Chemistry |
| 440.4110000000002 g/mol | RDKit | |
| 440.411 g/mol | RDKit | |
| 440.405 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N | CAS Common Chemistry |
| Melting Point | 104.5 °C | CAS Common Chemistry |
| Name | Estramustine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 5.182000000000006 | RDKit |
| 5.182 | RDKit | |
| Molar Refractivity | 116.10280000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 439.168099212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 440.41 g/mol. Edit any field — others recompute live.
