chempirical

(7A,17B)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol

C27H41BrO2CAS 875573-67-4477.53 g/mol

Open in Covalent MOL file
HOOHBr
AlcoholAlkyl halidePhenol

Properties

Molecular formula
C27H41BrO2
Molar mass
477.53 g/mol
Exact mass
476.2290 Da
logP
7.35Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
9
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. Search the SDS library

Identifiers

CAS number
875573-67-4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCBr
InChIKey
ILWDBZWOZQESSY-NJGGNICLSA-N
InChI
InChI=1S/C27H41BrO2/c1-27-15-14-23-22-11-10-21(29)18-20(22)17-19(26(23)24(27)12-13-25(27)30)9-7-5-3-2-4-6-8-16-28/h10-11,18-19,23-26,29-30H,2-9,12-17H2,1H3/t19-,23-,24+,25+,26-,27+/m1/s1

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Work with (7A,17B)-7-(9-Bromononyl)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

(7A,17B)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate875573-66-370 % similar (7Alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol153004-31-069 % similar Fulvestrant129453-61-866 % similar Estradiol50-28-256 % similar Alpha-Estradiol57-91-056 % similar Estradiol hemihydrate35380-71-354 % similar Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-875573-69-650 % similar Estriol50-27-141 % similar

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

Elsewhere

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