Glycoside
GD024915
Name:
(1-acetyl-5-{[3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acidFormula:
C27H42O13S2Smiles:
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@]12CAglycone:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.89 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 7 |
| MolWt: | 638.75 | Num_heavy_atoms: | 42 |
| TPSA: | 203.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD03115
Formula: C21H32O6S
Smiles:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 3.31 | Num_rotatable_bonds: | 3 |
| MolWt: | 412.55 | Num_heavy_atoms: | 28 |
| TPSA: | 100.9 | NumAromaticRings: | 0 |
