sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate

Systemtic Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate Openeye Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1,4,5,5,6-pentamethylhept-3-enyl]-2,3-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate CAS Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate IUPAC Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate Traditional Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1,4,5,5,6-pentamethylhept-3-enyl]-2,3-disulfato-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate Formula: C31H51NaO12S3-2 MolecularWeight: 734.91421

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C)C(=CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C.[Na+]

Isomeric SMILES

C[C@H](C/C=C(\C)/C(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C31H54O12S3.Na/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7;/h10,18-19,21-28H,9,11-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);/q;+1/p-3/b20-10+;/t19-,21+,22-,23+,24+,25-,26+,27+,28+,30-,31-;/m1./s1