Glycoside
GD017623
Name:
AESCULIOSIDE IBFormula:
C47H76O22Smiles:
CC1(C)C[C@@H]2C3=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)(CO)[C@H]5CC[C@@]4(C)[C@@]3(C)[C@H](O)[C@H](O)[C@@]2(CO)[C@H](O)[C@H]1OAglycone:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1OSugarmoiety:
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: | 15 | FractionCSP3: | 0.94 |
| AlogP: | -3.8 | Num_rotatable_bonds: | 11 |
| MolWt: | 993.1 | Num_heavy_atoms: | 69 |
| TPSA: | 375.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD12561
Formula: C30H50O7
Smiles:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O| HBA: | 7 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 522.72 | Num_heavy_atoms: | 37 |
| TPSA: | 141.61 | NumAromaticRings: | 0 |
