sodium [(9S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxidanylidene-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate

Systemtic Name: sodium [(9S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxidanylidene-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate Openeye Name: sodium [(9S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate CAS Name: sodium [(9S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name: sodium [(9S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate Traditional Name: sodium [(9S,14S)-2,4,16,16-tetradeuterio-17-keto-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate Formula: C18H19NaO5S MolecularWeight: 374.419877

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+]

Isomeric SMILES

[2H]C1=CC2=C(CC=C3[C@@H]2CCC4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1OS(=O)(=O)[O-])[2H].[Na+]

InChI

InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18?;/m1./s1/i3D,7D2,10D;