Methoxygonadiene

HCID 102242CAS 2322-77-2

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Basic information

Standard SMILES: CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(OC)=CC4
InChIKey: PQMRKLSVUBRLLQ-XSYGEPLQSA-N
Molecular formula: C20H28O2
Average molar mass: 300.4 g/mol

Names & identifiers

Preferred name: Methoxygonadiene
IUPAC: (8R,9S,13S,14S)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
English name: Methoxydienone
Molecular formula: C20H28O2
Molecular weight: 300.44

Names & synonyms

Methoxydienone2322-77-2MethoxygonadieneMax LMG12AU99WIMP13-Ethyl-3-methoxy-gona-2,5(10)diene-17-oneGona-2,5(10)-dien-17-one, 13-ethyl-3-methoxy-EINECS 219-034-413-ethyl-3-methoxygona-2,5(10)-dien-17-one13-beta-Ethyl-3-methoxygona-2,5(10)-dien-17-oneDTXSID00104512013-Ethyl-3-methoxy-gona-2,5(10)-dien-17-one

Show more names

Tren base3-Methoxy-18-methylestra-2,5(10)-dien-17-oneMethoxydienonWueste SubstanceMethoxygonadiene D5na-2,5(10)-dien-17-oneMethoxygonadiene (>90%)13-beta-Ethyl-3-methoxy-

LEVONORGESTREL IMPURITY R [EP IMPURITY]13-.BETA.-ETHYL-3-METHOXYGONA-2,5(10)-DIEN-17-ONELEVONORGESTREL IMPURITY R (EP IMPURITY)RefChem:811811DTXCID101520545219-034-413-beta-Ethyl-3-methoxy-gona-2,5(10)-dien-17-oneLevonorgestrel EP Impurity R

Database identifiers

CAS: 2322-77-2、6236-40-4
PubChem CID: 102242
DTXSID: DTXSID001045120
UNII: 12AU99WIMP
EC Number: 219-034-4、228-351-7
Nikkaji: J213.193E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 556

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 122 · 122-124 °C
Boiling point: 448 · 448.0±45.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
solubility: Chloroform (Slightly), Methanol (Slightly, Heated)
form: Solid
color: White to Off-White
Water Solubility: 270 μg/L · 270μg/L at 20℃
InChI: InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKey: PQMRKLSVUBRLLQ-XSYGEPLQSA-N
SMILES: C1(OC)CC2=C(CC=1)[C@]1([H])[C@]([H])([C@@]3([H])[C@](CC)(CC1)C(=O)CC3)CC2
LogP: 5.86 at · 5.86 at 25℃
CAS DataBase Reference: 2322 · 2322-77-2(CAS DataBase Reference)
FDA UNII: 12 AU99WIMP · 12AU99WIMP
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P391-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

Status: Active Update: 29-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18673

Status: Active Update: 14-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16805

Hazard Classes and Categories · 2 items

Aquatic Chronic 4 (100%)

Aquatic Acute 1 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS09
Hazard statements: H410
REACH Registrations: Active
Precautionary statements: P273-P391-P501

Chemistry & industry

Applications

UsesMax LMG is a progestin derived steroid and not a 17-alpha alkylated steroid. Max LMG is structurally related to RU-486 and acts as an antiprogesterone, decreasing estrogen-like effects.