6060-06-6 Purity
95%,3% aq. Solution
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Specification
The molecular formula is C17H22O2.
The molecular weight is 258.35 g/mol.
The IUPAC name is (8S,14S,17S)-17-hydroxy-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
The InChI is InChI=1S/C17H22O2/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-17(16)19/h9,14-17,19H,1-8H2/t14-,15+,16?,17+/m1/s1.
The InChIKey is WJMRWIKIHXHRJA-GLDWBXLXSA-N.
The canonical SMILES is C1CC(C2C1C3CCC4=CC(=O)CCC4=C3CC2)O.
The isomeric SMILES is C1C[C@@H](C2[C@@H]1[C@@H]3CCC4=CC(=O)CCC4=C3CC2)O.
The XLogP3-AA value is 1.4.
Estra-4,9-dien-17-ol-3-one has 1 hydrogen bond donor count.
Estra-4,9-dien-17-ol-3-one has 2 hydrogen bond acceptor counts.