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

Systemtic Name: [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxy-heptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Openeye Name: [(1S,4R)-4-[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] hydrogen sulfate CAS Name: sulfuric acid [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[[(2R,3R,4S,5R,6R)-4-[[(2S,3R,4S,5R)-3-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4,5-dihydroxy-2-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Traditional Name: sulfuric acid [(1S,4R)-4-[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-10,13-dimethyl-3-sulfoxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] ester Formula: C45H76O22S2 MolecularWeight: 1033.20174

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4CC5C6CCC(C6(CC=C5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)CCC(C(C)C)OS(=O)(=O)O)CO)O)O)O)O)OC)O

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]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7([C@@H]4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@H](C)CC[C@@H](C(C)C)OS(=O)(=O)O)CO)O)O)O)O)OC)O

InChI

InChI=1S/C45H76O22S2/c1-20(2)30(67-69(56,57)58)11-8-21(3)25-9-10-26-24-17-31(28-16-23(66-68(53,54)55)12-14-45(28,6)27(24)13-15-44(25,26)5)62-42-37(52)39(35(50)32(18-46)63-42)64-43-40(34(49)29(47)19-60-43)65-41-36(51)38(59-7)33(48)22(4)61-41/h13,20-26,28-43,46-52H,8-12,14-19H2,1-7H3,(H,53,54,55)(H,56,57,58)/t21-,22-,23+,24+,25-,26+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40-,41+,42-,43+,44-,45-/m1/s1