Mestranol

C₂₁H₂₆O₂CAS 72-33-3310.44 g/mol

Open in Covalent MOL file

Alcohol Alkyne Ether

Properties

Molecular formula: C₂₁H₂₆O₂
Molar mass: 310.44 g/mol
Exact mass: 310.1933 Da
Melting point: 150–151 °C
Water solubility: practically insoluble
logP: 3.92Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: R, S, R, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation45.9% of notifiers
H319 Causes serious eye irritation45.9% of notifiers
H332 Harmful if inhaled20% of notifiers
H351 Suspected of causing cancer100% of notifiers
H360 May damage fertility or the unborn child48.2% of notifiers
H362 May cause harm to breast-fed children28.2% of notifiers

Aggregated from 85 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

72-33-3

SMILES

C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C

InChIKey

IMSSROKUHAOUJS-MJCUULBUSA-N

InChI

InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

Weigh it out

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

Names and synonyms

35 names · show all

19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17α)-
19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
33355
Ethynylestradiol 3-methyl ether
17α-Ethynylestradiol 3-methyl ether
17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-o1
17α-Ethynyl-3-methoxy-17β-hydroxy-δ1,3,5(10)-estratriene
3-Methoxy-17α-ethinylestradiol
3-Methoxyethynylestradiol
3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol
δ-MVE
3-Methoxy-17α-ethynylestradiol
SC 4725
17α-Ethinylestradiol 3-methyl ether
Ethinylestradiol 3-methyl ether
3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17β-ol
17α-Ethynylestradiol methyl ether
17-Ethynylestradiol 3-methyl ether
17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17β-ol
17α-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-ol
Norquen
Ovastol
3-Methylethynylestradiol
Ethynylestradiol methyl ether
3-O-Methylethynylestradiol
8027 C. B.
Devocin
Inostral
Ethynylestradiol 3-monomethyl ether
Menophase
EE 3ME
NSC 84032
3-O-Methyl-17α-ethynylestradiol
(8R,9S,13S,14S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

Work with Mestranol

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

Quinestrol152-43-278 % similar Ethinylestradiol57-63-674 % similar Nilestriol39791-20-354 % similar (+)-Estrone 3-methyl ether1624-62-052 % similar Promestriene39219-28-841 % similar Norethindrone68-22-439 % similar Ethisterone434-03-739 % similar Lynestrenol52-76-639 % similar

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

Same formula

p-Pentylphenyl p-propylbenzoate50649-60-0 Gestodene60282-87-3 Altrenogest850-52-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook