Temporary LOTUS id | LTS0055268 |
Name | (1s,3ar,3bs,7s,9ar,9br,11r,11as)-1-acetyl-7-{[(2r,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,4s,5r,6r)-5-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl (2e)-3-phenylprop-2-enoate |
Canonical SMILES | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/c6ccccc6)[C@]6(C)[C@](O)(C(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(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=Cc3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1 |
IUPAC name | (1S,3aR,3bS,7S,9aR,9bR,11R,11aS)-1-acetyl-7-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl (2E)-3-phenylprop-2-enoate |
InChI | InChI=1S/C58H86O20/c1-30-47(61)52(69-11)48(62)53(73-30)78-51-33(4)72-46(28-40(51)68-10)77-50-32(3)71-45(27-39(50)67-9)76-49-31(2)70-44(26-38(49)66-8)74-37-20-21-54(6)36(25-37)19-22-57(64)41(54)29-42(75-43(60)18-17-35-15-13-12-14-16-35)55(7)56(63,34(5)59)23-24-58(55,57)65/h12-19,30-33,37-42,44-53,61-65H,20-29H2,1-11H3/b18-17+/t30-,31-,32-,33-,37+,38+,39+,40+,41-,42-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58-/m1/s1 |
InChIKey | ROCQRTLTAPQWRP-BNNPLTSVSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O(CC=Cc1ccccc1)C2CC3C4C(=CCC3C5CCCC25)CCCC4 |