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

C29H43BrO3CAS 875573-66-3519.56 g/mol

Open in Covalent MOL file
OOOHBr
Alkyl halideEsterPhenol

Properties

Molecular formula
C29H43BrO3
Molar mass
519.56 g/mol
Exact mass
518.2396 Da
logP
7.92Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
10
Stereocentres
S, S, S, S, R, Rin SMILES atom order

Hazards

Danger
Health Hazard (GHS08)

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

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
875573-66-3
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)CCCCCCCCCBr)C
InChIKey
KFPTYJLFIUUHEJ-LIHJZYAESA-N
InChI
InChI=1S/C29H43BrO3/c1-20(31)33-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-30)18-22-19-23(32)11-12-24(22)25(28)15-16-29(26,27)2/h11-12,19,21,25-28,32H,3-10,13-18H2,1-2H3/t21-,25-,26+,27+,28-,29+/m1/s1

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

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

Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,17-acetate,(7A,17B)-875573-69-673 % similar (7A,17B)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol875573-67-470 % similar Estradiol 17-acetate1743-60-862 % similar (7Alpha,17beta)-7-(9-((4,4,5,5,5-Pentafluoropentyl)thio)nonyl)estra-1,3,5(10)-triene-3,17-diol153004-31-051 % similar Fulvestrant129453-61-851 % similar Estradiol cypionate313-06-449 % similar Estradiol enanthate4956-37-048 % similar Estradiol valerate979-32-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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