Glycoside
GD133198
Name:
[(6-{2,3,3b,4,5-pentahydroxy-9a,11a-dimethyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,3-dimethylhept-4-en-1-yl)oxy]sulfonic acidFormula:
C33H56O14SSmiles:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)CC3C(O)C(O)C12O)C(C)COS(=O)(=O)OAglycone:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O)C(C)COS(=O)(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.94 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 9 |
| MolWt: | 708.86 | Num_heavy_atoms: | 48 |
| TPSA: | 243.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD53925
Formula: C28H48O10S
Smiles:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O)C(C)COS(=O)(=O)O| HBA: | 10 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 7 |
| MolWt: | 576.75 | Num_heavy_atoms: | 39 |
| TPSA: | 184.98 | NumAromaticRings: | 0 |
