Glycoside
GD139784
Name:
6-{[4,6a,6b,11,11,12a,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-docosahydropicen-4-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acidFormula:
C48H78O19Smiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCCC(C)(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2(C)C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCCC(C)(O)C5CCC43C)C2(C)C1Sugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.96 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 9 |
| MolWt: | 959.13 | Num_heavy_atoms: | 67 |
| TPSA: | 312.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD56373
Formula: C30H50O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCCC(C)(O)C5CCC43C)C2(C)C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.97 |
| AlogP: | 7.46 | Num_rotatable_bonds: | 1 |
| MolWt: | 458.73 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
