3-Methoxyestra-2,5(10)-dien-17beta-ol

HCID 101963CAS 1091-93-6

Substructure search Find similar structures

Basic information

Standard SMILES: COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
InChIKey: XFFZLECPCHQJIR-GFEQUFNTSA-N
Molecular formula: C19H28O2
Average molar mass: 288.4 g/mol
Monoisotopic mass: 288.20893014

Overview

3-Methoxyestra-2,5(10)-dien-17beta-ol is a 17-hydroxy steroid.

Names & identifiers

Preferred name: 3-Methoxyestra-2,5(10)-dien-17beta-ol
IUPAC: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
English name: 3-methoxyestra-2,5(10)-dien-17beta-ol
Molecular formula: C19H28O2
Molecular weight: 288.42

Names & synonyms

1091-93-63-Methoxyestra-2,5(10)-dien-17beta-ol1,4-Dihydroestradiol 3-methyl etherUNII-UC5Y491C32UC5Y491C32EINECS 214-130-2NSC-67575DTXSID60148816EC 214-130-2NSC 675751,4-DIHYDRO-3,17-ESTRADIOL 3-METHYL ETHER3-METHOXYESTRA-2,5(10)-DIEN-17.BETA.-OL

Show more names

3-methoxyestra-2,5(10)-dien-17β-ol3-Methoxyestra-2,5(10)-diene-17β-ol3-Methoxy-estra-2,5(10)-diene-17β-ol3-Methoxyestra-2,5(10)-diene-17beta-ol(17b)-3-Methoxyestra-2,5(10)-dien-17-olEstra-2,5(10)-dien-17-ol, 3-methoxy-, (17β)-3-Methoxyestra-2,5(10)-diene-17β-ol, CAS 1091-93-6(13S,17S)-3-Methoxy-13-methyl-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

3-METHYLOXYESTR-2,5(10)-DIEN-17.BETA.-OL3-METHOXY-19-NORANDROSTA-2(3),5(10)-DIEN-17.BETA.-OLESTRA-2,5(10)-DIEN-17-OL, 3-METHOXY-, (17.BETA.)-ESTRA-2,5(10)-DIEN-17.BETA.-OL, 3-METHOXY-RefChem:94648DTXCID30713073-METHYLOXYESTR-2,5(10)-DIEN-17BETA-OL3-METHOXY-19-NORANDROSTA-2(3),5(10)-DIEN-17BETA-OLESTRA-2,5(10)-DIEN-17-OL, 3-METHOXY-, (17BETA)-ESTRA-2,5(10)-DIEN-17BETA-OL, 3-METHOXY-

Database identifiers

CAS: 1091-93-6
PubChem CID: 101963
DTXSID: DTXSID60148816
ChEBI: CHEBI:34341
UNII: UC5Y491C32
EC Number: 214-130-2
Nikkaji: J217.209G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 504

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

vapor pressure: 0.001 Pa · 0.001Pa at 25℃
Water Solubility: 5 mg/L · 5mg/L at 25℃
LogP: 5.62 at · 5.62 at 25℃
FDA UNII: 5 Y491C32 · UC5Y491C32
Symbol(GHS): 8 · GHS08,GHS09
Signal word: Warning
Hazard statements: 410 · H410-H362-H361
Precautionary statements: 273 · P273-P391-P501-P201-P202-P281-P308+P313-P405-P501-P201-P260-P263-P264-P270-P308+P313
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P260, P263, P264, P270, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 23-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12766

Hazard Classes and CategoriesRepr. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS08,GHS09
Hazard statements: H410-H362-H361
REACH Registrations: Active
Precautionary statements: P273-P391-P501-P201-P202-P281-P308+P313-P405-P501-P201-P260-P263-P264-P270-P308+P313

Chemistry & industry

Applications · 1 item

Uses3-Methoxyestra-2,5(10)-diene-17β-ol has been shown to up regulate estrogen receptor (ER), ER-α and ER-β in a time-dependent manner which significantly increases mRNA expression and time-dependently decreases ER-β/ER-α ratio in skin fibroblasts in postmenopausal women.