Basic information
- CAS
474-86-2- Standard SMILES
CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O- InChIKey
WKRLQDKEXYKHJB-UHFFFAOYSA-N- Molecular formula
- C18H20O2
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.14632988
Overview
3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is an oxo steroid.
Names & identifiers
- Preferred name
- 3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
- IUPAC
- 3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
- English name
- EQUILIN
- Molecular formula
- C18H20O2
- Molecular weight
- 268.35
Names & synonyms
1,3,5[10],7-Estratetraen-3-ol-17-one3-Hydroxy-1,3,5[10],7-estratetraen-17-oneEQUILINESR-05000001615Spectrum_000285Spectrum2_000746Spectrum3_000416Spectrum4_001635Spectrum5_000449BSPBio_001972KBioGR_002069KBioSS_000765
Show more names
DihydroequileninEQUILINNSC 10971Equilin CRSEquilin (25 mg)7-DEHYDROESTRONEEQUILIN USP/EP/BPEquilin (1238002)Equilin solution
DivK1c_000812SPECTRUM1500275SPBio_000732CHEMBL1474552SCHEMBL14136188SCHEMBL29438484CHEBI:91940HMS502I14
Database identifiers
- CAS
474-86-2- PubChem CID
- 3247
- DTXSID
DTXSID90859387- ChEMBL
CHEMBL1474552
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 466
Physicochemical properties
- Melting point
- 238 · 238-240 °C(lit.)
- alpha
- 25 · D25 +308° (c = 2 in dioxane); D25 +325° (c = 2 in alc)
- Boiling point
- 351.51 °C · 351.51°C (rough estimate)
- Density
- 1.1096 · 1.1096 (rough estimate)
- refractive index
- 1.48 · 1.4800 (estimate)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Dioxane (Slightly, Heated, Sonicated), DMSO (Slightly, Sonicated)
- form
- Solid
- pka
- 10.26 · pKa 10.26±0.04(H2O t=23±2) (Uncertain)
- color
- White to off-white
- optical activity
- 28725 · +28725 (1% in dioxane)
- Water Solubility
- 1.4 mg/L · 1.4mg/L(25 ºC)
- Merck
- 13 · 13,3672
- BRN
- 2624302 · 2624302
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- KG6650000
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 2937230000
- risk_code
- 40-62-63-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn,T,F
- safety_code
- 36/37-45-16-7
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H351-H361fd-H362
- Hazard Classifications
- Carc. 2Lact.Repr. 2
- Precautionary statements
- P202-P260-P263-P264-P270-P308+P313
Chemistry & industry
Applications
UsesEquilin is an estrogen found in Premarin, which is a mixture of conjugated estrogens widely used in hormone replacement therapy.
General DescriptionAn estrogen present in the hormone replacement therapy drug Premarin. Equilin levels are monitored in drinking water samples by LC-MS/MS using EPA method 539.
Suppliers65 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
Related reactions
1 records
Compound notes
Loading…