Glycoside
GD123504
Name:
6-ethyl-2,9-bis(hydroxymethyl)-13-(3-hydroxypropyl)-2,6a,6b,9,12a-pentamethyl-11-({4-[(methylamino)methyl]phenyl}methoxy)-10-[(3,4,5-trihydroxyoxan-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:
C49H77O11NSmiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccc(CNC)cc5)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21CAglycone:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccc(CNC)cc5)C(O)C(C)(CO)C4CCC3(C)C21CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | 5.19 | Num_rotatable_bonds: | 14 |
| MolWt: | 856.15 | Num_heavy_atoms: | 61 |
| TPSA: | 198.4 | NumAromaticRings: | 1 |
Unique Aglycone
AD49850
Formula: C44H69O7N
Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CC(CCCO)C3C4(C)CC(OCc5ccc(CNC)cc5)C(O)C(C)(CO)C4CCC3(C)C21C| HBA: | 8 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.8 |
| AlogP: | 6.73 | Num_rotatable_bonds: | 12 |
| MolWt: | 724.04 | Num_heavy_atoms: | 52 |
| TPSA: | 139.48 | NumAromaticRings: | 1 |
