Estra-1,3,5(10),16-tetraen-3-ol

C₁₈H₂₂OCAS 1150-90-9254.37 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₂₂O
Molar mass: 254.37 g/mol
Exact mass: 254.1671 Da
Melting point: 128.5–130 °C
logP: 4.41Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0
Stereocentres: R, S, S, Sin SMILES atom order

Identifiers

CAS number

1150-90-9

SMILES

C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2

InChIKey

CRMOMCHYBNOFIV-BDXSIMOUSA-N

InChI

InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1

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Names and synonyms

1 names

Compound 742

Work with Estra-1,3,5(10),16-tetraen-3-ol

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

Estradiol50-28-258 % similar 17α-Estradiol57-91-058 % similar Estrone53-16-756 % similar Estradiol hemihydrate35380-71-355 % similar Estriol50-27-155 % similar Ethinylestradiol57-63-652 % similar Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-850 % similar Estradiol cypionate313-06-446 % similar

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

Same formula

Enzacamene36861-47-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook