Glycoside
GD116303
Name:
5-(acetyloxy)-6-{[4,10-bis(acetyloxy)-4a,9-bis[(acetyloxy)methyl]-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl]oxy}-2-methyl-4-[(2-methylbut-2-enoyl)oxy]oxan-3-yl 2-methylbut-2-enoateFormula:
C56H82O17Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(C)=O)C3(COC(C)=O)C(O)CC4(C)C(=CCC5C6(C)CCC(OC(C)=O)C(C)(COC(C)=O)C6CCC54C)C3CC2(C)C)C(OC(C)=O)C1OC(=O)C(C)=CCAglycone:
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(O)C(OC(C)=O)C3(COC(C)=O)C(O)CC21C.CC=C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.77 |
| AlogP: | 7.77 | Num_rotatable_bonds: | 13 |
| MolWt: | 1027.25 | Num_heavy_atoms: | 73 |
| TPSA: | 222.79 | NumAromaticRings: | 0 |
Unique Aglycone
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD46154
Formula: C38H58O10
Smiles:
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(O)C(OC(C)=O)C3(COC(C)=O)C(O)CC21C| HBA: | 10 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 5.31 | Num_rotatable_bonds: | 6 |
| MolWt: | 674.87 | Num_heavy_atoms: | 48 |
| TPSA: | 145.66 | NumAromaticRings: | 0 |
