Glycoside
GD129172
Name:
(2-{[4,4,6a,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)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-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxidanesulfonic acidFormula:
C41H66O15SSmiles:
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(OC5OC(C)C(O)C(O)C5OS(=O)(=O)O)CCC34C)C2C1CAglycone:
CC1CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C2C1C.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | 2.64 | Num_rotatable_bonds: | 7 |
| MolWt: | 831.03 | Num_heavy_atoms: | 57 |
| TPSA: | 238.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD22526
Formula: C29H46O3
Smiles:
CC1CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C2C1C| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 6.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 442.68 | Num_heavy_atoms: | 32 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
