Glycoside
GD005511
Name:
AESCULIOSIDE IIAFormula:
C52H82O22Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@]2(CO)[C@H](O)[C@@H](O)[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.88 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 12 |
| MolWt: | 1059.21 | Num_heavy_atoms: | 74 |
| TPSA: | 361.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD04678
Formula: C35H56O7
Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.86 |
| AlogP: | 4.54 | Num_rotatable_bonds: | 3 |
| MolWt: | 588.83 | Num_heavy_atoms: | 42 |
| TPSA: | 127.45 | NumAromaticRings: | 0 |
