A-Norandrostane-2alpha,17alpha-diethynyl-2beta,17beta-diol
Basic information
- CAS
1045-30-3- Standard SMILES
C#C[C@]1(O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C)[C@@]2(C)C1- InChIKey
HUUUMTTWAPMBMU-KGIOUCCPSA-N- Molecular formula
- C22H30O2
- Average molar mass
- 326.5 g/mol
- Monoisotopic mass
- 326.2245802
Names & identifiers
- Preferred name
- A-Norandrostane-2alpha,17alpha-diethynyl-2beta,17beta-diol
- IUPAC
- (2S,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol
- English name
- anordiol
- Molecular formula
- C22H30O2
- Molecular weight
- 326.47
Names & synonyms
A-Norandrostane-2alpha,17alpha-diethynyl-2beta,17beta-diol1045-30-3(2alpha,5alpha,17alpha)-2-Ethynyl-A-norpregn-20-yne-2,17-diol2,17-Diethynyl-2,17-dihydroxy-A-norandrostane(2S,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diolA-Norpregn-20-yne-2,17-diol, 2-ethynyl-, (2alpha,5alpha,17alpha)-Dicyclopenta(a,f)naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R,3aS,3bR,5aS,7S,8aS,8bS,10aS)-anordiolDicyclopenta[a,f]naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R,3aS,3bR,5aS,7S,8aS,8bS,10aS)-
Database identifiers
- CAS
1045-30-3- PubChem CID
- 119043
- Nikkaji
- J3.029.302I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 664
Physicochemical properties
- Melting point
- 167 · 167-168 °C
- Boiling point
- 430.4 · 430.4±45.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 13.06 · 13.06±0.70(Predicted)
- FDA UNII
- 5 G6H10Z92J · 5G6H10Z92J
Chemistry & industry
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