chempirical

(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

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

Identifiers

CAS number
875573-66-3
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

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 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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