[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-methyl-3-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-2-oxidanyl-4-oxidanylidene-heptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

Systemtic Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-methyl-3-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-2-oxidanyl-4-oxidanylidene-heptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate Openeye Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[(1S)-1-hydroxy-1,5-dimethyl-3-oxo-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3 CAS Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[[(2R,3R,4S,5R,6R)-4-[[(2S,3R,4S,5S,6R)-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate Traditional Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[(1S)-1-hydroxy-3-keto-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] s Formula: C57H93O28S- MolecularWeight: 1258.39652

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5O)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)[O-])C)C)C(C)(CC(=O)CC(C)C)O)C)O)CO)C)O)O)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)[O-])C)C)[C@](C)(CC(=O)CC(C)C)O)C)O)CO)C)O)O)O)O)O

InChI

InChI=1S/C57H94O28S/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(38(63)25(6)77-52)82-54-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(33(20-58)80-54)81-53-48(41(66)37(62)24(5)78-53)83-50-42(67)39(64)35(60)22(3)75-50/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74)/p-1/t22-,23-,24-,25-,27+,28+,29+,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+,57+/m1/s1