Glycoside
GD116294
Name:
2-{[10-({6-[(1,3-dicarboxypropyl)carbamoyl]-3-({6-[(1,3-dicarboxypropyl)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}pentanedioic acidFormula:
C57H83O25N3Smiles:
CC1(C(O)=NC(CCC(=O)O)C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)=NC(CCC(=O)O)C(=O)O)C(O)C(O)C6OC6OC(C(O)=NC(CCC(=O)O)C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C(O)=NC(CCC(=O)O)C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)CCC(N=CO)C(=O)O.O=C(O)CCC(N=CO)C(=O)OSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.79 |
| AlogP: | 2.82 | Num_rotatable_bonds: | 22 |
| MolWt: | 1210.29 | Num_heavy_atoms: | 85 |
| TPSA: | 476.71 | NumAromaticRings: | 0 |
Unique Aglycone
AD46149
Formula: C35H53O7N
Smiles:
CC1(C(O)=NC(CCC(=O)O)C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.83 |
| AlogP: | 6.6 | Num_rotatable_bonds: | 6 |
| MolWt: | 599.81 | Num_heavy_atoms: | 43 |
| TPSA: | 144.49 | NumAromaticRings: | 0 |
AD46150
Formula: C6H9O5N
Smiles:
O=C(O)CCC(N=CO)C(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 5 |
| MolWt: | 175.14 | Num_heavy_atoms: | 12 |
| TPSA: | 107.19 | NumAromaticRings: | 0 |
