(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

Alcohol Alkyl halide Phenol Sulfide

Properties

Molecular formula: C₃₂H₄₇F₅O₂S
Molar mass: 590.78 g/mol
Exact mass: 590.3217 Da
logP: 9.67Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 14
Stereocentres: S, S, R, S, S, Rin SMILES atom order

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

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

Elsewhere

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