potassium sodium [(2R,3R)-2-[(10S,13R,14S)-3-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4-oxidanyl-5-sulfooxy-oxan-2-yl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-2-oxidanyl-hept-5-en-3-yl] ethanoate

Systemtic Name: potassium sodium [(2R,3R)-2-[(10S,13R,14S)-3-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4-oxidanyl-5-sulfooxy-oxan-2-yl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-2-oxidanyl-hept-5-en-3-yl] ethanoate Openeye Name: potassium sodium [(1R)-1-[(1R)-1-[(10S,13R,14S)-3-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-yl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-ethyl]-4-me CAS Name: potassium sodium acetic acid [(2R,3R)-2-[(10S,13R,14S)-3-[[(2S,3R,4R,5R)-3-[[(2S,3R,4S,5S,6R)-5-[[(2S,3R,4S,5R,6R)-4-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-3,5-dihydroxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-4-hydroxy-6-methyl-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-4-hydroxy-5-sulfooxy-2-oxanyl]oxy]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylhept-5-en-3-yl] ester IUPAC Name: potassium sodium [(2R,3R)-2-[(10S,13R,14S)-3-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylhept-5-en-3-yl] acetate Traditional Name: potassium sodium acetic acid [(1R)-1-[(1R)-1-[(10S,13R,14S)-3-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfoxy-tetrahydropyran-2-yl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxy-et Formula: C61H100KNaO35S3+2 MolecularWeight: 1551.70877

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CCC6(C5(CCC6C(C)(C(CC=C(C)C)OC(=O)C)O)C)C)C)OS(=O)(=O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)O)OC)O)O.[Na+].[K+]

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]4(C(C3(C)C)CCC5C4=CC[C@]6([C@]5(CCC6[C@](C)([C@@H](CC=C(C)C)OC(=O)C)O)C)C)C)OS(=O)(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)OC)O)O.[Na+].[K+]

InChI

InChI=1S/C61H100O35S3.K.Na/c1-26(2)12-15-38(88-28(4)62)61(10,72)36-17-21-59(8)30-13-14-35-57(5,6)37(18-19-58(35,7)29(30)16-20-60(36,59)9)91-55-50(42(67)34(23-84-55)96-99(79,80)81)95-56-51(94-52-43(68)39(64)31(63)22-83-52)44(69)47(27(3)87-56)92-54-46(71)49(41(66)33(90-54)25-86-98(76,77)78)93-53-45(70)48(82-11)40(65)32(89-53)24-85-97(73,74)75;;/h12,16,27,30-56,63-72H,13-15,17-25H2,1-11H3,(H,73,74,75)(H,76,77,78)(H,79,80,81);;/q;2*+1/t27-,30?,31-,32-,33-,34-,35?,36?,37?,38-,39+,40-,41-,42+,43-,44+,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,58-,59+,60-,61-;;/m1../s1