chempirical

Fulvestrant

C32H47F5O3SCAS 129453-61-8606.78 g/mol

Open in Covalent MOL file
OHSOFFFFFHO
AlcoholAlkyl halidePhenolSulfoxide

Properties

Molecular formula
C32H47F5O3S
Molar mass
606.78 g/mol
Exact mass
606.3166 Da
Melting point
104–112 °C
logP
8.68Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
14
Stereocentres
S, S, R, R, S, Sin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 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
  • ZM 182780
  • Faslodex
  • ZD 9238
  • ICI 182-780

Work with Fulvestrant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Estradiol50-28-247 % similar 17α-Estradiol57-91-047 % similar Estradiol hemihydrate35380-71-345 % similar Estradiol cypionate313-06-439 % similar Estradiol enanthate4956-37-037 % similar Estradiol valerate979-32-836 % similar Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-835 % similar Estriol50-27-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook