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Molecule
Fulvestrant
CAS: 129453-61-8 · C32H47F5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129453-61-8
- Molecular Formula
- C32H47F5O3S
- Molecular Mass
- 606.78 g/mol
Identifiers
CAS Registry Number
129453-61-8
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChI Key
VWUXBMIQPBEWFH-WCCTWKNTSA-N
InChI
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
Names and Synonyms
- Fulvestrant Synonym
- Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7α,17β)- Synonym
- (7α,17β)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol Synonym
- ICI 182780 Synonym
- ZD 182780 Synonym
- Fulvestrant Synonym
- ZM 182780 Synonym
- Faslodex Synonym
- ZD 9238 Synonym
- ICI 182-780 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 606.78 g/mol | CAS Common Chemistry |
| 606.7820000000003 g/mol | RDKit | |
| 606.782 g/mol | RDKit | |
| 606.775 g/mol | chempirical lib | |
| Canonical SMILES | O=S(CCCCCCCCCC1CC2=CC(O)=CC=C2C3CCC4(C)C(O)CCC4C31)CCCC(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWUXBMIQPBEWFH-WCCTWKNTSA-N | CAS Common Chemistry |
| Melting Point | 104-112 °C | CAS Common Chemistry |
| Name | Fulvestrant | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 8.682600000000003 | RDKit |
| 8.6826 | RDKit | |
| Molar Refractivity | 152.6519999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 606.316607464 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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40
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 = 606.78 g/mol. Edit any field — others recompute live.
