Glycoside
GD140276
Name:
(1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl)oxidanesulfonic acidFormula:
C40H70O17SSmiles:
COC1C(OC2C(OCCC(CCC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(OS(=O)(=O)O)CC34O)C(C)C)OCC(O)C2O)OCC(O)C1OAglycone:
CC(C)C(CCO)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12OSugarmoiety:
COC1C(OC2C(O)OCC(O)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 1.0 |
| AlogP: | 0.51 | Num_rotatable_bonds: | 14 |
| MolWt: | 855.05 | Num_heavy_atoms: | 58 |
| TPSA: | 271.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD56565
Formula: C29H52O9S
Smiles:
CC(C)C(CCO)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | 2.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 576.79 | Num_heavy_atoms: | 39 |
| TPSA: | 164.75 | NumAromaticRings: | 0 |
