Estradiol hemihydrate

C18H26O3CAS 35380-71-3290.40 g/mol

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OHHOH2O
AlcoholPhenol

Properties

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

Hazards

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

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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

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Estradiol50-28-2Anhydrous Alpha-Estradiol57-91-0Anhydrous, diastereomer

Similar compounds

Estriol50-27-164 % similar Estradiol 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 Estra-1,3,5(10),16-tetraen-3-ol1150-90-955 % similar Estrone53-16-754 % 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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