3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,6S)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid

Systemtic Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,6S)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid Openeye Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethyl-purine-2,6-dione; nicotinic acid CAS Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,6S)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethylpurine-2,6-dione; 3-pyridinecarboxylic acid IUPAC Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethylpurine-2,6-dione; pyridine-3-carboxylic acid Traditional Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one; 1-hexyl-3,7-dimethyl-xanthine; nicotinic acid Formula: C60H89N5O18 MolecularWeight: 1168.37136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=CC(=CN=C1)C(=O)O

Isomeric SMILES

CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C.C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)OC3[C@@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C41H64O14.C13H20N4O2.C6H5NO2/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;8-6(9)5-2-1-3-7-4-5/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;9H,4-8H2,1-3H3;1-4H,(H,8,9)/t19-,20+,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37?,38-,39+,40+,41+;;/m1../s1