Glycoside
GD141021
Name:
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acidFormula:
C42H60O17Smiles:
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(CO)C2CCC13CAglycone:
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO)C2CCC13CSugarmoiety:
O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.81 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 8 |
| MolWt: | 836.93 | Num_heavy_atoms: | 59 |
| TPSA: | 287.27 | NumAromaticRings: | 0 |
Unique Aglycone
AD56845
Formula: C30H44O5
Smiles:
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO)C2CCC13C| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 5.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 484.68 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
