(17Beta)-13-Ethyl-3-methoxygona-2,5(10)-dien-17-ol

HCID 101950CAS 1038-28-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(OC)=CC4
InChIKey: DKGAZBPXLWEBPI-SLHNCBLASA-N
Molecular formula: C20H30O2
Average molar mass: 302.5 g/mol

Names & identifiers

Preferred name: (17Beta)-13-Ethyl-3-methoxygona-2,5(10)-dien-17-ol
IUPAC: (8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
English name: (±)-13-ethyl-3-methoxygona-2,5(10)-dien-17beta-ol
Molecular formula: C20H30O2
Molecular weight: 302.45

Names & synonyms

DTXSID901020313(17Beta)-13-Ethyl-3-methoxygona-2,5(10)-dien-17-olRefChem:392615DTXCID2015271201038-28-4Levonorgestrel EP Impurity Q(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol13-Ethyl-3-methoxy-gona-2,5(10)-dien-17?-olEINECS 213-860-913-ethyl-3-methoxygona-2,5(10)-dien-17?-olSCHEMBL3444598DKGAZBPXLWEBPI-SLHNCBLASA-N

Show more names

Levonorgestrel EP IMP QLevonorgestrel IMpurity QLevonorgestrel Impurity 3613-Ethyl-3-methoxygona-2,5(10)-dien-17β-ol(?-13-ethyl-3-methoxygona-2,5(10)-dien-17?-oldl-3-methoxy-13β-ethylgona-2,5(10)-dien-17β-ol(±)-13-ethyl-3-methoxygona-2,5(10)-dien-17beta-ol

DTXSID20103566813-ethyl-3-methoxygona-2,5(10)-diene-17beta-ol(1)-13-Ethyl-3-methoxygona-2,5(10)-dien-17beta-ol13beta-Ethyl-3-methoxy-gona-2,5(10)-dien-17beta-ol(+/-)-3-Methoxy-18-methylestra-2,5(10)-dien-17beta-ol(1S,3aS,3bR,9bS,11aS)-11a-Ethyl-7-methoxy-2,3,3a,3b,4,5,6,9,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol13-Ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

Database identifiers

CAS: 1038-28-4、14507-49-4
PubChem CID: 101950
DTXSID: DTXSID201035668
UNII: 8ERD33FFH7
EC Number: 213-860-9
Nikkaji: J241.273J

Properties

Computed structural properties

XLogP: 3.7
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: 518

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 117 · 117-121 °C
Boiling point: 449.5 · 449.5±45.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
pka: 15.04 · 15.04±0.60(Predicted)
Water Solubility: 6 mg/L · 6mg/L at 25℃
LogP: 6.21 at · 6.21 at 25℃
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 · 4 items

Warning

H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 11-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16804

Hazard Classes and CategoriesAquatic Chronic 1 (100%)

Safety data

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

Chemistry & industry

Applications

Uses13-Ethyl-3-methoxygona-2,5(10)-dien-17β-ol is a steroid used in the total synthesis of (-)-norgestrel a progestin medication. Levonorgestrel impurity.