Glycoside
GD035809
Name:
3Beta-[(Beta-D-Glucopyranosyl)Oxy]-17Alpha-Hydroxy-16Beta-[(O-(2-O-3,4-Dimethoxybenzoyl-Beta-D-Xylopyranosyl)-(1->3)-2-O-Acetyl-Alpha-L-Arabinopyranosyl)Oxy]Cholest-5-En-22-OneFormula:
C54H80O21Smiles:
COc1ccc(C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)CC[C@@]7(C)[C@H]6CC[C@@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3O)OC[C@H](O)[C@H]2O)cc1OCAglycone:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1ccc(C(=O)O)cc1OCSugarmoiety:
CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.8 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 17 |
| MolWt: | 1065.21 | Num_heavy_atoms: | 75 |
| TPSA: | 305.35 | NumAromaticRings: | 1 |
Unique Aglycone
AD01328
Formula: C27H44O4
Smiles:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.89 |
| AlogP: | 4.65 | Num_rotatable_bonds: | 5 |
| MolWt: | 432.65 | Num_heavy_atoms: | 31 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD04892
Formula: C9H10O4
Smiles:
COc1ccc(C(=O)O)cc1OC| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.22 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 3 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
