Glycoside
GD009471
Name:
9-(carboxymethyl)-11-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C37H58O12Smiles:
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CC(=O)O)[C@H]5CC[C@]43C)[C@H]2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(CC(=O)O)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.89 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 7 |
| MolWt: | 694.86 | Num_heavy_atoms: | 49 |
| TPSA: | 214.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD07419
Formula: C31H48O7
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(CC(=O)O)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 4 |
| MolWt: | 532.72 | Num_heavy_atoms: | 38 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
