Estr-a5-aen-a17-aone, 10-aethynyl-a3I(2)-ahydroxy-a, cyclic ethylene acetal
Basic information
- CAS
4658-77-9- Standard SMILES
C#C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1- InChIKey
KQYZQPLFRWIXGK-PXQJOHHUSA-N- Molecular formula
- C22H30O3
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.21949481
Names & identifiers
- Preferred name
- Estr-a5-aen-a17-aone, 10-aethynyl-a3I(2)-ahydroxy-a, cyclic ethylene acetal
- IUPAC
- (3S,8R,9S,10R,13S,14S)-10-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
Names & synonyms
DTXSID20859072Estr-a5-aen-a17-aone, 10-aethynyl-a3I(2)-ahydroxy-a, cyclic ethylene acetal(3aS,3bR,7S,9aR,9bS,11aS)-9a-Ethynyl-11a-methyl-2,3,3a,3b,4,6,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-[1,3]dioxolan]-7-ol4658-77-9
Database identifiers
- CAS
4658-77-9- PubChem CID
- 165367672
- DTXSID
DTXSID20859072
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 651
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Compound notes
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