Temporary LOTUS id | LTS0157279 |
Name | (2s,3s,4s,5r,6r)-6-{[(1r,2r,4s,5r,8r,10s,13r,14r,17s,18r,21r,22r,23s)-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-2,22-bis({[(2z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-4-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
Canonical SMILES | C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@@]3(CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]42C)O[C@H](O)[C@@]12[C@@H](OC(=O)/C(C)=C\C)[C@H](O)C(C)(C)C[C@@H]32 |
2D SMILES | CC=C(C)C(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(O)C12C(OC(=O)C(C)=CC)C(O)C(C)(C)CC23 |
IUPAC name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-2,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
InChI | InChI=1S/C64H100O28/c1-13-25(3)51(79)85-34-22-62(12)61(11)19-15-30-59(8,9)33(17-18-60(30,10)31(61)16-20-63(62)32-21-58(6,7)48(76)49(64(32,34)57(81)92-63)91-52(80)26(4)14-2)86-56-47(90-54-42(74)39(71)36(68)28(23-65)83-54)44(43(75)45(88-56)50(77)78)87-55-46(40(72)37(69)29(24-66)84-55)89-53-41(73)38(70)35(67)27(5)82-53/h13-14,27-49,53-57,65-76,81H,15-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,28+,29+,30-,31+,32-,33-,34+,35-,36-,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,53-,54-,55-,56+,57-,60-,61+,62-,63-,64+/m0/s1 |
InChIKey | IZFBNTANEVAZPL-LELYMFKVSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1CC23CCCCC2C14CCC5C6CCCCC6CCC5C4CC3 |