[(3S,6S,10R,13S,17S)-6-[4-[5-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[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]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Systemtic Name: [(3S,6S,10R,13S,17S)-6-[4-[5-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[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]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Openeye Name: [(3S,6S,10R,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3-(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-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate CAS Name: sulfuric acid [(3S,6S,10R,13S,17S)-6-[[4-[[5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-4-hydroxy-3-[(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-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,6S,10R,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(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-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate Traditional Name: sulfuric acid [(3S,6S,10R,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3-(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-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C56H92O28S MolecularWeight: 1245.37788

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4C=C5C6CCC(C6(CCC5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O

Isomeric SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)O[C@H]4C=C5C6CC[C@@H]([C@]6(CCC5[C@@]7(C4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@](C)(CC(=O)CC(C)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O

InChI

InChI=1S/C56H92O28S/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50/h17,21-24,26,28-53,57,59-70H,9-16,18-20H2,1-8H3,(H,71,72,73)/t22?,23?,24?,26-,28?,29?,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-/m0/s1