1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol
Basic information
- CAS
10506-68-0- Standard SMILES
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2- InChIKey
WCHXTGUTQVBYIP-QSUVVDIXSA-N- Molecular formula
- C19H24O2
- Average molar mass
- 284.4 g/mol
- Monoisotopic mass
- 284.17763
Overview
1-methylestra-1,3,5(10),6-tetraene-3,17beta-diol is a 3-hydroxy steroid that is estra-1,3,5(10),6-tetraene substituted by a methyl group at position 1 and hydroxy groups at positions 3 and 17. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- 1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol
- IUPAC
- (8R,9S,13S,14S,17S)-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 1-Methylestra-1,3,5(10),6-tetrene-3,17β-diol
- Molecular formula
- C19H24O2
- Molecular weight
- 284.39266
Names & synonyms
10506-68-01-Methylestra-1,3,5(10),6-tetraene-3,17beta-diolUNII-4VUO1Y78RM4VUO1Y78RMNSC-9783Estra-1,3,5(10),6-tetraene-3,17.beta.-diol, 1-methyl-DTXSID80146935NSC 97831-METHYL-ESTRA-1,3,5(10),6-TETRAENE-3,17.BETA.-DIOL1-METHYLESTRA-1,3,5(10),6-TETRAENE-3,17.BETA.-DIOLRefChem:76385DTXCID4069426
Show more names
1-Methylestra-1,3,5(10),6-tetrene-3,17β-diolEstra-1,3,5(10),6-tetraene-3,17β-diol, 1-methyl- (6CI,7CI,8CI)
Estra-1,3,5(10),6-tetraene-3,17beta-diol, 1-methyl-1-METHYL-ESTRA-1,3,5(10),6-TETRAENE-3,17BETA-DIOL1-Methylestra-1,3,5(10),6-tetrene-3,17beta-diolMLS002638106(8R,9S,13S,14S,17S)-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diolCHEBI:79757NSC9783WCHXTGUTQVBYIP-QSUVVDIXSA-N
Database identifiers
- CAS
10506-68-0- PubChem CID
- 222846
- DTXSID
DTXSID80146935- ChEBI
CHEBI:79757- UNII
- 4VUO1Y78RM
- Nikkaji
- J109.870E
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 467.7 · 467.7±45.0 °C(Predicted)
- Density
- 1.174 · 1.174±0.06 g/cm3(Predicted)
- pka
- 10.1 · 10.10±0.60(Predicted)
- FDA UNII
- 4 VUO1Y78RM · 4VUO1Y78RM
Chemistry & industry
Additional notes
DefinitionChEBI: 1-methylestra-1,3,5(10),6-tetraene-3,17beta-diol is a 3-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…