Temporary LOTUS id | LTS0019608 |
Name | (1s,3ar,3bs,7s,9ar,9br,11r,11ar)-1,3a,3b-trihydroxy-7-{[(2r,4s,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5s,6r)-4-hydroxy-5-{[(2s,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1-[(1r)-1-hydroxyethyl]-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl benzoate |
Canonical SMILES | CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4[C@@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@]6(C)[C@](O)([C@@H](C)O)CC[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O |
2D SMILES | COC1CC(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)c6ccccc6)C6(C)C(O)(C(C)O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1O |
IUPAC name | (1S,3aR,3bS,7S,9aR,9bR,11R,11aR)-1,3a,3b-trihydroxy-7-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1-[(1R)-1-hydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate |
InChI | InChI=1S/C53H80O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h9-14,26-30,33-47,54-58,60-62H,15-25H2,1-8H3/t26-,27-,28-,29-,30-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49+,50-,51-,52+,53-/m1/s1 |
InChIKey | JUXLMNHLMQXZTC-YHJOKWOHSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O(Cc1ccccc1)C2CC3C4C(=CCC3C5CCCC25)CCCC4 |