Glycoside
GD124540
Name:
6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3,6,7-trihydroxynaphthalene-2-carboxylateFormula:
C52H76O15Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(OC6OC(CO)C(OC(=O)c7cc8cc(O)c(O)cc8cc7O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC12C)C(C)CAglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.O=C(O)c1cc2cc(O)c(O)cc2cc1OSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.75 |
| AlogP: | 5.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 941.17 | Num_heavy_atoms: | 67 |
| TPSA: | 245.29 | NumAromaticRings: | 2 |
Unique Aglycone
AD01460
Formula: C29H50O
Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 8.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 414.72 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD50316
Formula: C11H8O5
Smiles:
O=C(O)c1cc2cc(O)c(O)cc2cc1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 1 |
| MolWt: | 220.18 | Num_heavy_atoms: | 16 |
| TPSA: | 97.99 | NumAromaticRings: | 2 |
