Glycoside
GD142042
Name:
3-formyl-4a-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-3,6b,10,10,12a,12b,14a-heptamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoateFormula:
C54H80O20Smiles:
CC1(C=O)CC2(O)C(C)(CCC3(C)C4(C)CCC5C(C)(C)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CC4OC432)CC1OC(=O)c1ccccc1Aglycone:
CC1(C=O)CC2(O)C(C)(CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC4OC432)CC1OC(=O)c1ccccc1Sugarmoiety:
OCC1OC(OC2COC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 10 |
| HBD: | 10 | FractionCSP3: | 0.85 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 11 |
| MolWt: | 1049.21 | Num_heavy_atoms: | 74 |
| TPSA: | 313.58 | NumAromaticRings: | 1 |
Unique Aglycone
AD57181
Formula: C37H52O6
Smiles:
CC1(C=O)CC2(O)C(C)(CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CC4OC432)CC1OC(=O)c1ccccc1| HBA: | 6 | RingCount: | 7 |
| HBD: | 2 | FractionCSP3: | 0.78 |
| AlogP: | 6.51 | Num_rotatable_bonds: | 3 |
| MolWt: | 592.82 | Num_heavy_atoms: | 43 |
| TPSA: | 96.36 | NumAromaticRings: | 1 |
