(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

Alcohol Alkyl halide Phenol

Properties

Molecular formula: C₂₇H₄₁BrO₂
Molar mass: 477.53 g/mol
Exact mass: 476.2290 Da
logP: 7.35Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 9
Stereocentres: S, S, R, S, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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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