IUPAC name
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
Compound class
Antineoplastic Agents; Antineoplastic Agents, Hormonal; Estrogen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Estrogens; CYP3A4 Inhibitors; Estrogen Receptor Antagonists;
Therapeutic area
For the treatment of hormone receptor positive metastatic breast cancer in postmenopausal women with disease progression following anti-estrogen therapy.
Common name
Fulvestrant
IUPAC name
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
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
FORMULA
C32H47F5O3S
Common name
Fulvestrant
IUPAC name
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,
Molecular weight
606.771
clogP
8.219
clogS
-9.122
HBond Acceptor
3
HBond Donor
2
Total Polar
Surface Area
57.53
Number of Rings
4
Rotatable Bond
15
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF02129 | 1,1-difluoropropane |
|
FC(F)CC | 0.0007 |
| FDBF02131 | hydroxysulfanylethane |
|
S(O)CC | 0.0027 |
| FDBF02132 | 1-hydroxysulfanylpropane |
|
S(O)CCC | 0.0007 |
| FDBF02134 | 1,1,1,2,2-pentafluorobutane |
|
FC(F)(C(F)(F)F)CC | 0.0003 |
| FDBF02136 | 1,1,1,2,2-pentafluoropentane |
|
CCCC(F)(F)C(F)(F)F | 0.0003 |
| FDBF02138 | 1-[hydroxy(methyl)-λ3-sulfanyl]propane |
|
[S](O)(CCC)C | 0.0003 |
| FDBF02140 | 1-[hydroxy(methyl)-λ3-sulfanyl]butane |
|
CCCC[S](O)C | 0.0003 |
