sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxidanylidene-oxan-4-yl] [(5S,8R,9S,10S,13R,14S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate

Systemtic Name: sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxidanylidene-oxan-4-yl] [(5S,8R,9S,10S,13R,14S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate Openeye Name: sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxo-tetrahydropyran-4-yl] [(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate CAS Name: sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxo-4-oxanyl] [(5S,8R,9S,10S,13R,14S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate IUPAC Name: sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] [(5S,8R,9S,10S,13R,14S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate Traditional Name: sodium [(2R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-keto-tetrahydropyran-4-yl] [(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate Formula: C52H84NaO8P MolecularWeight: 891.182091

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)OP(=O)([O-])OC4CCC5(C(C4)CCC6C5CCC7(C6CCC7C(C)CCC(C)C(C)C)C)C)C.[Na+]

Isomeric SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(CC(=O)O3)OP(=O)([O-])OC4CC[C@]5([C@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@H]6CCC7[C@H](C)CC[C@@H](C)C(C)C)C)C)C.[Na+]

InChI

InChI=1S/C52H85O8P.Na/c1-11-33(5)50(54)58-47-27-32(4)26-37-15-14-35(7)42(49(37)47)19-17-39-29-41(30-48(53)57-39)60-61(55,56)59-40-22-24-51(9)38(28-40)16-18-43-45-21-20-44(52(45,10)25-23-46(43)51)36(8)13-12-34(6)31(2)3;/h14-15,26,31-36,38-47,49H,11-13,16-25,27-30H2,1-10H3,(H,55,56);/q;+1/p-1/t32-,33-,34+,35-,36+,38-,39+,40?,41?,42-,43-,44?,45-,46-,47-,49-,51-,52+;/m0./s1