Glycoside
GD128035
Name:
{[3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl]methoxy}sulfonic acidFormula:
C42H68O17SSmiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.93 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 9 |
| MolWt: | 877.06 | Num_heavy_atoms: | 60 |
| TPSA: | 279.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD51867
Formula: C30H48O7S
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.03 | Num_rotatable_bonds: | 4 |
| MolWt: | 552.77 | Num_heavy_atoms: | 38 |
| TPSA: | 121.13 | NumAromaticRings: | 0 |
