Fulvestrant

C₃₂H₄₇F₅O₃SCAS 129453-61-8606.78 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Phenol Sulfoxide

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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 14
Stereocentres: S, S, R, R, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed17.6% of notifiers
H319 Causes serious eye irritation11.8% of notifiers
H360 May damage fertility or the unborn child76.5% of notifiers
H362 May cause harm to breast-fed children64.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure17.6% of notifiers
H400 Very toxic to aquatic life17.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects41.2% of notifiers
H413 May cause long lasting harmful effects to aquatic life29.4% of notifiers

Aggregated from 17 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P319, P330, P337+P317, P391, P405, P501

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

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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

(7Alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol153004-31-077 % similar (7A,17B)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol875573-67-466 % similar Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-875573-69-660 % similar (7A,17B)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate875573-66-351 % similar Estradiol50-28-247 % similar Alpha-Estradiol57-91-047 % similar Estradiol hemihydrate35380-71-345 % similar Estradiol cypionate313-06-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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