Glycoside
GD142963
Name:
9-(1,2-dihydroxyethyl)-2-(hydroxymethyl)-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:
C45H69O11NSmiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(C(O)CO)C2OC2OCC(O)C(O)C2O)cc1Aglycone:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(C(O)CO)C2O)cc1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.8 |
| AlogP: | 3.92 | Num_rotatable_bonds: | 11 |
| MolWt: | 800.04 | Num_heavy_atoms: | 57 |
| TPSA: | 198.4 | NumAromaticRings: | 1 |
Unique Aglycone
AD57518
Formula: C40H61O7N
Smiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CO)CCC5(C(=O)O)CCC34C)C(C)(C(O)CO)C2O)cc1| HBA: | 8 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.78 |
| AlogP: | 5.45 | Num_rotatable_bonds: | 9 |
| MolWt: | 667.93 | Num_heavy_atoms: | 48 |
| TPSA: | 139.48 | NumAromaticRings: | 1 |
