Glycoside
GD012885
Name:
DORAMECTINFormula:
C50H74O14Smiles:
CO[C@@H]1C[C@@H](O[C@@H]2C(C)=CC[C@@H]3C[C@H](C[C@]4(C=C[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)[C@H](O)[C@@H]4OCC(=CC=C[C@H]2C)[C@@]43O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1Aglycone:
CC1=CCC2CC(CC3(C=CC(C)C(C4CCCCC4)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1O)C23OSugarmoiety:
COC1CC(OC2C(C)OC(O)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | 5.91 | Num_rotatable_bonds: | 7 |
| MolWt: | 899.13 | Num_heavy_atoms: | 64 |
| TPSA: | 170.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD09675
Formula: C36H50O8
Smiles:
CC1=CCC2CC(CC3(C=CC(C)C(C4CCCCC4)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1O)C23O| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.69 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 610.79 | Num_heavy_atoms: | 44 |
| TPSA: | 114.68 | NumAromaticRings: | 0 |
