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Basic information
- Standard SMILES
C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC- InChIKey
SIGSPDASOTUPFS-UHFFFAOYSA-N- Molecular formula
- C21H26O2
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.19328007
Names & identifiers
- Preferred name
- 13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- 13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
SMR000539419NCGC00164611-0113-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-oneMLS001164098MLS006011998CHEMBL1429573DTXSID70860754NPD5833HMS2868P11HMS5079N15s1376STL451028
Show more names
AKOS015842913GESTOGENE; SH B 33; GESTODONE; SH B 331; Femodene;11a-Ethyl-1-ethynyl-1-hydroxy-1,3a,3b,4,5,8,9,9a,9b,10,11,11a-dodecahydro-7H-cyclopenta[a]phenanthren-7-one13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,13,14,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
Database identifiers
- PubChem CID
- 2999
- DTXSID
DTXSID70860754- ChEMBL
CHEMBL1429573
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 648
Related reactions
2 records
Compound notes
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