chempirical

Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-

C34H49F5O3SCAS 875573-69-6632.82 g/mol

Open in Covalent MOL file
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Alkyl halideEsterPhenolSulfide

Properties

Molecular formula
C34H49F5O3S
Molar mass
632.82 g/mol
Exact mass
632.3323 Da
logP
10.24Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
15
Stereocentres
S, S, S, S, R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
875573-69-6
SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F)C
InChIKey
NNWTWRVZCKFESO-YVAHLQCFSA-N
InChI
InChI=1S/C34H49F5O3S/c1-23(40)42-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-43-20-10-17-33(35,36)34(37,38)39/h12-13,22,24,28-31,41H,3-11,14-21H2,1-2H3/t24-,28-,29+,30+,31-,32+/m1/s1

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Names and synonyms

1 names
  • 3-Hydroxy-7-(9-((4,4,5,5,5-pentafluoropentyl)sulfanyl)nonyl)estra-1,3,5(10)-trien-17-yl acetate, (7alpha,17beta)-

Work with Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-

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-diol153004-31-074 % similar (7A,17B)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate875573-66-373 % similar Fulvestrant129453-61-860 % similar Estradiol 17-acetate1743-60-855 % similar (7A,17B)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol875573-67-450 % similar Estradiol cypionate313-06-446 % similar Estradiol enanthate4956-37-045 % similar Estradiol valerate979-32-844 % similar

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

Elsewhere

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