Glycoside
GD115251
Name:
2-({4-hydroxy-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosan]-18'-en-8'-oloxy]-4-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxolan-3-yl}oxy)-6-methyloxane-3,4,5-triolFormula:
C44H70O17Smiles:
CC1OC(OCC2(O)COC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(CO)CO6)C(C)C54O)C3)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21OSugarmoiety:
CC1OC(OCC2(O)COC(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 8 |
| MolWt: | 871.03 | Num_heavy_atoms: | 61 |
| TPSA: | 255.91 | NumAromaticRings: | 0 |
Unique Aglycone
AD45088
Formula: C27H42O5
Smiles:
CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21O| HBA: | 5 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 3.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 446.63 | Num_heavy_atoms: | 32 |
| TPSA: | 79.15 | NumAromaticRings: | 0 |
