Glycoside
GD139323
Name:
10-{[4,5-dihydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6b,9,9,12a,14b-heptamethyl-4a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acidFormula:
C43H68O17SSmiles:
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2(C)C1CAglycone:
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1C.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.91 |
| AlogP: | 2.48 | Num_rotatable_bonds: | 8 |
| MolWt: | 889.07 | Num_heavy_atoms: | 61 |
| TPSA: | 276.27 | 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 |
AD56180
Formula: C31H48O5
Smiles:
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1C| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 500.72 | Num_heavy_atoms: | 36 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
