(2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8,9,10-tris(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[(4S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxane-2-carboxylic acid

Systemtic Name: (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8,9,10-tris(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-[(4S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxane-2-carboxylic acid Openeye Name: (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3-hydroxy-5-[[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Traditional Name: (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(4S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid Formula: C54H88O25 MolecularWeight: 1137.26152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(C9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O

Isomeric SMILES

C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](OC2O[C@H]3C([C@H](OC(C3OC4C([C@H](C([C@H](O4)CO)O)O)O)OC5CCC6([C@H](C5(C)C)CCC7([C@@H]6CC=C8[C@]7(C[C@H](C9(C8CC(C([C@@H]9O)O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)78-40-34(64)31(61)24(18-56)74-47(40)76-38-37(67)39(44(70)71)77-48(41(38)79-46-36(66)33(63)30(60)23(17-55)73-46)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57)27(58)16-53(21,52)8/h9,20,22-43,45-48,55-69H,10-19H2,1-8H3,(H,70,71)/t20-,22?,23+,24+,25-,26+,27+,28?,29?,30?,31-,32+,33-,34-,35+,36?,37?,38-,39-,40?,41?,42?,43-,45-,46?,47?,48?,51?,52?,53+,54?/m0/s1