Glycoside
GD124860
Name:
propyl 2-[(6-{[2-({4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(1-oxo-1-propoxypropan-2-yl)carbamoyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4,5-dihydroxy-6-[(1-oxo-1-propoxypropan-2-yl)carbamoyl]oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)formamido]propanoateFormula:
C60H95O19N3Smiles:
CCCOC(=O)C(C)N=C(O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(O)=NC(C)C(=O)OCCC)CCC6(C)CCC45C)C3(C)C)OC(C(O)=NC(C)C(=O)OCCC)C(O)C2O)C(O)C(O)C1OAglycone:
CCCOC(=O)C(C)N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CCCOC(=O)C(C)N=CO.CCCOC(=O)C(C)N=COSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.85 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 19 |
| MolWt: | 1162.42 | Num_heavy_atoms: | 82 |
| TPSA: | 331.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD50469
Formula: C36H57O5N
Smiles:
CCCOC(=O)C(C)N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 7.63 | Num_rotatable_bonds: | 5 |
| MolWt: | 583.85 | Num_heavy_atoms: | 42 |
| TPSA: | 96.19 | NumAromaticRings: | 0 |
AD50470
Formula: C7H13O3N
Smiles:
CCCOC(=O)C(C)N=CO| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.71 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 4 |
| MolWt: | 159.18 | Num_heavy_atoms: | 11 |
| TPSA: | 58.89 | NumAromaticRings: | 0 |
