Glycoside
GD015615
Name:
NoneFormula:
C54H80O17NISmiles:
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@H](OCCNC(=O)c8ccccc8I)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2CAglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.O=C(NCCO)c1ccccc1ISugarmoiety:
CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 10 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | 3.3 | Num_rotatable_bonds: | 12 |
| MolWt: | 1142.13 | Num_heavy_atoms: | 73 |
| TPSA: | 253.78 | NumAromaticRings: | 1 |
Unique Aglycone
AD00005
Formula: C27H42O3
Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C| HBA: | 3 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 0 |
| MolWt: | 414.63 | Num_heavy_atoms: | 30 |
| TPSA: | 38.69 | NumAromaticRings: | 0 |
AD11331
Formula: C9H10O2NI
Smiles:
O=C(NCCO)c1ccccc1I| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 291.09 | Num_heavy_atoms: | 13 |
| TPSA: | 49.33 | NumAromaticRings: | 1 |
