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

Systemtic Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3S,5R)-3-ethyl-5-[(1R)-1-[(3S,5S,10S,13S,14R,16S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-16-oxidanyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethyl]-2-methyl-oxolan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Openeye Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3S,5R)-5-[(1R)-1-[(3S,5S,10S,13S,14R,16S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-3-ethyl-2-methyl-tetrahydrofuran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol CAS Name: (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(2S,3S,5R)-5-[(1R)-1-[(3S,5S,10S,13S,14R,16S)-3-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-3-ethyl-2-methyl-2-oxolanyl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3S,5R)-5-[(1R)-1-[(3S,5S,10S,13S,14R,16S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-3-ethyl-2-methyloxolan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3S,5R)-5-[(1R)-1-[(3S,5S,10S,13S,14R,16S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethyl]-3-ethyl-2-methyl-tetrahydrofuran-2-yl]methoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol Formula: C53H88O25 MolecularWeight: 1125.25082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1CC(OC1(C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)C(CO)C4C(CC5C4(CCC6C5=CCC7C6(CCC(C7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O

Isomeric SMILES

CC[C@H]1C[C@@H](O[C@]1(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@@H](CO)C4[C@H](C[C@@H]5[C@@]4(CCC6C5=CC[C@@H]7[C@@]6(CC[C@@H](C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O

InChI

InChI=1S/C53H88O25/c1-5-21-13-29(78-53(21,4)20-70-49-45(41(66)37(62)32(18-57)74-49)76-47-43(68)39(64)35(60)30(16-55)72-47)25(15-54)34-28(59)14-27-24-7-6-22-12-23(8-10-51(22,2)26(24)9-11-52(27,34)3)71-50-46(42(67)38(63)33(19-58)75-50)77-48-44(69)40(65)36(61)31(17-56)73-48/h7,21-23,25-50,54-69H,5-6,8-20H2,1-4H3/t21-,22-,23-,25+,26?,27-,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+/m0/s1