3-Methoxyestra-1(10),2,4-trien-17-ol
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Basic information
- CAS
94535-16-7- Standard SMILES
COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12- InChIKey
ULAADVBNYHGIBP-UHFFFAOYSA-N- Molecular formula
- C19H26O2
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.19328007
Names & identifiers
- Preferred name
- 3-Methoxyestra-1(10),2,4-trien-17-ol
- IUPAC
- 3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Names & synonyms
DTXSID5091545894535-16-73-Methoxyestra-1(10),2,4-trien-17-olRefChem:1068144DTXCID108378443-Methoxyestra-1,3,5(10)-trien-17-olESTRADIOL METHYL ETHERMaybridge3_004346Oprea1_480901CHEMBL4753626SCHEMBL14499084ULAADVBNYHGIBP-UHFFFAOYSA-N
Show more names
HMS1443F12AKOS024319467CCG-248763IDI1_015733NS000406073-Methoxyestra-1(10),2,4-trien-17-ol #Estra-1,3,5(10)-trien-17-ol,3-methoxy- (7CI,9CI)17.beta.-Hydroxy-3-methoxy-estra-1,3,5(10)-triene (8.beta.,9.beta.,14.alpha.)
Database identifiers
- CAS
94535-16-7- PubChem CID
- 56775
- DTXSID
DTXSID50915458- ChEMBL
CHEMBL116468、CHEMBL4753626
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
Kovats Retention Index2648.1
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Related reactions
1 records
Compound notes
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