Glycoside
GD019911
Name:
2-[(2-{[1,7-dihydroxy-1-(3-hydroxy-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-2-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]oxane-3,4,5-triolFormula:
C37H62O12Smiles:
CC(C)CCC(O)[C@H](C)[C@]1(O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21CAglycone:
CC(C)CCC(O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21CSugarmoiety:
OC1COC(OC2C(O)COC(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.95 |
| AlogP: | 1.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 698.89 | Num_heavy_atoms: | 49 |
| TPSA: | 198.76 | NumAromaticRings: | 0 |
Unique Aglycone
AD13824
Formula: C27H46O4
Smiles:
CC(C)CCC(O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.45 | Num_rotatable_bonds: | 5 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
