Compound: METHALLENESTRIL
SMILES: O=C(O)C(C(c1cc2c(cc(OC)cc2)cc1)CC)(C)C
InChIKey: KHLJKRBMZVNZOC-UHFFFAOYSA-N
Synonyms: METHALLENESTRIL, Methallenestrol, Vallestril, Novestrine, 517-18-0, Methallenoestril, Metalenestrilo, Methallenestrilum, 3-(6-Methoxy-2-naphthyl)-2,2-dimethylpentanoic acid, NSC-74235, XL025389JS, beta-Ethyl-6-methoxy-alpha,alpha-dimethyl-2-naphthalenepropionic acid, DTXSID7023275, beta-(6-Methoxy-2-naphthyl)-alpha,alpha-dimethylvaleric acid, 2-Naphthalenepropanoic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl-, 2-Naphthalenepropionic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl-, RefChem:811306, DTXCID803275, G03CB03, G03CC03, beta-Ethyl-6-methoxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid, 208-232-6, Ercostrol, 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid, Methallenoestrolum, Methallenestril [INN], Metalenestrilo [Spanish], Methallenestrilum [Latin], Metalenestrilo [INN-Spanish], Methallenestrilum [INN-Latin], HSDB 3358, EINECS 208-232-6, Methallenestril [INN:BAN], UNII-XL025389JS, 3-(6-Methoxy-2-naphthyl)-2,2-dimethylvaleriansaeure, 15372-35-7, 3-(6-Methoxy-2-naphthyl)-3-ethyl-2,2-dimethylpropionsaeure, METHALLENESTRIL [MI], NCIOpen2_003939, METHALLENESTRIL [HSDB], SCHEMBL517936, CHEBI:6808, orb1696141, METHALLENESTRIL [MART.], CHEMBL1697842, METHALLENESTRIL [WHO-DD], 2,2-dimethyl-3-[6-(methyloxy)naphthalen-2-yl]pentanoic acid, NSC74235, NSC81398, NSC81399, NSC-81398, NSC-81399, 2-Naphthalenepropanoic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl- (9CI), AKOS040753012, NS00032326, C07621, Q10843651, 3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid, b-ethyl-6-methoxy-a,a-dimethyl-2-naphthalenepropionic acid, .beta.-Ethyl-6-methoxy-.alpha.,.alpha.-dimethyl-2-naphthalenepropionic acid, 2-Naphthalenepropanoic acid, .beta.-ethyl-6-methoxy-.alpha.,.alpha.-dimethyl-, 2-Naphthalenepropionic acid, .beta.-ethyl-6-methoxy-.alpha.,.alpha.-dimethyl-
Theoretical properties:
molecular_formula: C18H22O3
molecular_weight: 286.4 g/mol
exact_mass: 286.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALS FROM DIL METHANOL
color: CRYSTALS FROM DIL METHANOL
melting_point: 139-140 °C
solubility: SOL IN ETHER & VEGETABLE OILS; INSOL IN WATER; FREELY SOL IN CHLOROFORM
Descriptions:
pubchem: Methallenestril is a member of naphthalenes.
chembl: METHALLENESTRIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Methallenestril (INNTooltip International Nonproprietary Name) (brand names Cur-men, Ercostrol, Geklimon, Novestrine, Vallestril), also known as methallenoestril (BANTooltip British Approved Name) and as methallenestrol, as well as Horeau's acid, is a synthetic nonsteroidal estrogen and a derivative of allenolic acid and allenestrol (specifically, a methyl ether of it) that was formerly used to treat menstrual issues but is now no longer marketed. It is a seco-analogue of bisdehydrodoisynolic acid, and although methallenestril is potently estrogenic in rats, in humans it is only weakly so in comparison. Vallestril was a brand of methallenestril issued by G. D. Searle & Company in the 1950s. Methallenestril is taken by mouth. By the oral route, a dose of 25 mg methallenestril is approximately equivalent to 1 mg diethylstilbestrol, 4 mg dienestrol, 20 mg hexestrol, 25 mg estrone, 2.5 mg conjugated estrogens, and 0.05 mg ethinylestradiol.