Glycoside
GD117311
Name:
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹â´.0²,¹¹.0âµ,¹â°.0¹âµ,²â°]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methoxy)sulfonic acidFormula:
C46H74O20SSmiles:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(COS(=O)(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC24C)C3C1(C)OAglycone:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O.COS(=O)(=O)OSugarmoiety:
OC1COC(OC2C(OC3C(O)COC(O)C3O)OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.96 |
| AlogP: | 0.29 | Num_rotatable_bonds: | 10 |
| MolWt: | 979.15 | Num_heavy_atoms: | 67 |
| TPSA: | 299.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD02018
Formula: C30H48O4
Smiles:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O| HBA: | 4 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.93 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
