(7Alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol

C32H47F5O2SCAS 153004-31-0590.78 g/mol

Open in Covalent MOL file
OHOHSFFFFF
AlcoholAlkyl halidePhenolSulfide

Properties

Molecular formula
C32H47F5O2S
Molar mass
590.78 g/mol
Exact mass
590.3217 Da
logP
9.67Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
14
Stereocentres
S, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
153004-31-0
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
InChIKey
BVAUHWMMAVAPFK-LSVBPWPTSA-N
InChI
InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(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+/m1/s1

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Names and synonyms

1 names
  • (7A,17B)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol

Work with (7Alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol

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

Fulvestrant129453-61-877 % similar Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-875573-69-674 % similar (7A,17B)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol875573-67-469 % similar (7A,17B)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate875573-66-351 % similar Estradiol50-28-249 % similar Alpha-Estradiol57-91-049 % similar Estradiol hemihydrate35380-71-347 % similar Estradiol cypionate313-06-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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