Glycoside
GD129881
Name:
[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-{[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-2-yl)methoxy]sulfonic acidFormula:
C41H66O16SSmiles:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(COS(=O)(=O)O)C(O)C(OC7OC(CO)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:
OCC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.95 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 9 |
| MolWt: | 847.03 | Num_heavy_atoms: | 58 |
| TPSA: | 240.36 | 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 |
