(17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol

HCID 66432

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Basic information

CAS: 3625-82-9
Standard SMILES: CC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: CNPGMVAEOUQDBN-SLHNCBLASA-N
Molecular formula: C20H28O2
Average molar mass: 300.4 g/mol
Monoisotopic mass: 300.20893013

Names & identifiers

Preferred name: (17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol
IUPAC: (8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
English name: 18-methylestradiol-3-methyl ether
Molecular formula: C20H28O2
Molecular weight: 300.44

Names & synonyms

18-Methylestradiol-3-methyl ether3625-82-918-ME-3-MEDTXSID801036252Gona-1,3,5(10)-trien-17-ol, 13-ethyl-3-methoxy-, (17beta)-RefChem:392614(17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-olDTXCID701520462(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol3-methoxy-18-methyl-1,3,5(10)-estratrien-17beta-ol3-Methoxy-18-methyl-1,3,5(10)-estratrien-17b-ol3-Methoxy-13beta-ethyl-1,3,5(10)-gonatrien-17beta-ol; 13-Ethyl-3-methoxygona-1,3,5(10)-trien-17beta-ol; (17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol

Show more names

Reaxys ID: 2056854Reaxys ID: 2218832Reaxys ID: 2218831+--18-Homoestradiol-3-methylether13-ethyl-3-methoxygona-1,3,5(10)-trien-17β-ol13β-Ethyl-3-methoxygona-1,3,5(10)-trien-17β-ol3-Methoxy-18-methyl-1,3,5(10)-estratrien-17β-oldl-3-Methoxy-13β-ethyl-gona-1,3,5(10)-trien-17β-ol

848-01-1SCHEMBL5166260CNPGMVAEOUQDBN-SLHNCBLASA-NDB-24718813-ethyl-3-methoxygona-1,3,5(10)-trien-17beta-ol13-ethyl-3-methoxygona-1,3,5(10)-triene-17beta-ol13beta-ethyl-3-methoxy-gona-1,3,5(10)-trien-17beta-ol(+)-17beta-hydroxy-13beta-ethyl-3-methoxygona-1,3,5(10)-triene

Database identifiers

CAS: 3625-82-9、848-01-1
PubChem CID: 66432
DTXSID: DTXSID801036252
EC Number: 609-222-8、617-629-7

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 409

Physicochemical properties

Melting point: 126 · 126-130 °C
Boiling point: 441.4 · 441.4±45.0 °C(Predicted)
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
vapor pressure: 0.001 Pa · 0.001Pa at 25℃
solubility: soluble in Ethyl Acetate, Methanol, THF
form: Oil
pka: 15.07 · 15.07±0.40(Predicted)
color: Red
Water Solubility: 4 mg/L · 4mg/L at 20℃
LogP: 5.24 at · 5.24 at 25℃
REACH Registrations: Active

Safety & regulation

GHS classification

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17147

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory InformationStatus: Active Update: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17147

Safety data

REACH Registrations: Active

Chemistry & industry

Applications

Uses18-methylestradiol-3-methyl ether is an impurity of Gestodene (G368250), an orally active gestogen with progesterone-like profile of activity. Used in combination with estrogen as oral contraceptive.