Glycoside
GD131308
Name:
methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[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,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[2-methoxy-1-(2-methoxy-2-oxoethoxy)-2-oxoethoxy]oxane-2-carboxylateFormula:
C49H76O19Smiles:
COC(=O)COC(OC1C(O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(C(=O)OC)C1O)C(=O)OCAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC(=O)COC(O)C(=O)OCSugarmoiety:
COC(=O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.88 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 12 |
| MolWt: | 969.13 | Num_heavy_atoms: | 68 |
| TPSA: | 272.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD50242
Formula: C6H10O6
Smiles:
COC(=O)COC(O)C(=O)OC| HBA: | 6 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -1.33 | Num_rotatable_bonds: | 4 |
| MolWt: | 178.14 | Num_heavy_atoms: | 12 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
