Glycoside
GD134799
Name:
7-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-11-oneFormula:
C48H80O17Smiles:
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(=O)C4C(C6(C)CCC(C(C)(C)O)O6)CCC45C)C3(C)C)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(=O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.98 |
| AlogP: | 1.45 | Num_rotatable_bonds: | 9 |
| MolWt: | 929.15 | Num_heavy_atoms: | 65 |
| TPSA: | 263.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD54526
Formula: C30H50O4
Smiles:
CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(=O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.97 |
| AlogP: | 5.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 474.73 | Num_heavy_atoms: | 34 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
