Glycoside
GD140167
Name:
(6-{[7-(acetyloxy)-1-(4,5-dihydroxy-6,6-dimethylheptan-2-yl)-3a,3b,6,6,9a-pentamethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H-cyclopenta[a]phenanthren-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetateFormula:
C41H68O11Smiles:
CC(=O)OCC1OC(OC2CC3C(C)(C)C(OC(C)=O)CCC3(C)C3CC=C4C(C(C)CC(O)C(O)C(C)(C)C)CCC4(C)C23C)C(O)C(O)C1OAglycone:
CC(=O)OC1CCC2(C)C(CC(O)C3(C)C2CC=C2C(C(C)CC(O)C(O)C(C)(C)C)CCC23C)C1(C)C.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.68 | Num_rotatable_bonds: | 9 |
| MolWt: | 736.98 | Num_heavy_atoms: | 52 |
| TPSA: | 172.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD56512
Formula: C33H56O5
Smiles:
CC(=O)OC1CCC2(C)C(CC(O)C3(C)C2CC=C2C(C(C)CC(O)C(O)C(C)(C)C)CCC23C)C1(C)C| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 6.29 | Num_rotatable_bonds: | 5 |
| MolWt: | 532.81 | Num_heavy_atoms: | 38 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
