Estradiol hemihydrate

C₁₈H₂₆O₃CAS 35380-71-3290.40 g/mol

Open in Covalent MOL file

Alcohol Phenol

Properties

Molecular formula: C₁₈H₂₆O₃
Molar mass: 290.40 g/mol
Exact mass: 290.1882 Da
logP: 2.78Crippen estimate
Polar surface area: 72.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0
Stereocentres: S, S, R, S, Sin SMILES atom order

Identifiers

CAS number

35380-71-3

SMILES

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.O

InChIKey

QJNCGXGNKJUDEM-CMZLOHJFSA-N

InChI

InChI=1S/C18H24O2.H2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t14-,15-,16+,17+,18+;/m1./s1

Weigh it out

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

Names and synonyms

4 names

Estra-1,3,5(10)-triene-3,17-diol (17β)-, hydrate (2:1)
β-Estradiol semihydrate
β-Estradiol hemihydrate
Estrasorb

Work with Estradiol hemihydrate

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

Estradiol50-28-293 % similar 17α-Estradiol57-91-093 % similar Estriol50-27-164 % similar Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-861 % similar 2-Methoxyestradiol362-07-260 % similar Estradiol cypionate313-06-458 % similar Estradiol benzoate50-50-057 % similar Estradiol valerate979-32-855 % similar

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

Same formula

Octyl methoxycinnamate5466-77-3 2-Ethylhexyl trans-4-methoxycinnamate83834-59-7

Elsewhere

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