Glycoside
GD142105
Name:
2,9-bis(hydroxymethyl)-13-[2-(4-hydroxypiperidin-4-yl)ethyl]-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:
C51H80O11N2Smiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCC3(O)CCNCC3)C=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(CO)C2OC2OCC(O)C(O)C2O)cc1Aglycone:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCC3(O)CCNCC3)C=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(CO)C2O)cc1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.82 |
| AlogP: | 4.68 | Num_rotatable_bonds: | 13 |
| MolWt: | 897.2 | Num_heavy_atoms: | 64 |
| TPSA: | 210.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD57201
Formula: C46H72O7N2
Smiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCC3(O)CCNCC3)C=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(CO)C2O)cc1| HBA: | 9 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.8 |
| AlogP: | 6.21 | Num_rotatable_bonds: | 11 |
| MolWt: | 765.09 | Num_heavy_atoms: | 55 |
| TPSA: | 151.51 | NumAromaticRings: | 1 |
