Glycoside
GD146281
Name:
(1-{5-[({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl)oxidanesulfonic acidFormula:
C40H68O18SSmiles:
COC1C(OC2C(OCC(C=CC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(OS(=O)(=O)O)CC34O)C(C)C)OC(C(O)CO)C2O)OCC(O)C1OAglycone:
CC(C)C(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12O)COSugarmoiety:
COC1C(OC2C(O)OC(C(O)CO)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.95 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 14 |
| MolWt: | 869.03 | Num_heavy_atoms: | 59 |
| TPSA: | 291.82 | NumAromaticRings: | 0 |
Unique Aglycone
AD10950
Formula: C28H48O9S
Smiles:
CC(C)C(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12O)CO| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 7 |
| MolWt: | 560.75 | Num_heavy_atoms: | 38 |
| TPSA: | 164.75 | NumAromaticRings: | 0 |
