Glycoside
GD155404
Name:
2-{[10-({6-[(1-carboxyethyl)carbamoyl]-3-({6-[(1-carboxyethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}propanoic acidFormula:
C51H77O19N3Smiles:
CC(N=C(O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(O)=NC(C)C(=O)O)CCC6(C)CCC45C)C3(C)C)OC(C(O)=NC(C)C(=O)O)C(O)C2O)C(O)C(O)C1O)C(=O)OAglycone:
CC(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)O.CC(N=CO)C(=O)O.CC(N=CO)C(=O)OSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.82 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 13 |
| MolWt: | 1036.18 | Num_heavy_atoms: | 73 |
| TPSA: | 364.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD61651
Formula: C33H51O5N
Smiles:
CC(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)O| HBA: | 6 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.85 |
| AlogP: | 6.76 | Num_rotatable_bonds: | 3 |
| MolWt: | 541.77 | Num_heavy_atoms: | 39 |
| TPSA: | 107.19 | NumAromaticRings: | 0 |
AD61652
Formula: C4H7O3N
Smiles:
CC(N=CO)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 0.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 117.1 | Num_heavy_atoms: | 8 |
| TPSA: | 69.89 | NumAromaticRings: | 0 |
