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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
Names and Synonyms:
Fulvestrant
Estra-1,3,5(10)-triene-3,17-diol, 7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7α,17β)-
(7α,17β)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol
ICI 182780
ZD 182780
Fulvestrant
ZM 182780
Faslodex
ZD 9238
ICI 182-780
Identifiers:
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:
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
Key Properties
Melting Point
104-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 606.78 g/mol | CAS Common Chemistry |
| 606.7820000000003 g/mol | RDKit | |
| 606.316607464 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 152.6519999999998 | RDKit |
