Glycoside
GD121930
Name:
1,5-dimethyl 2-{[6-({6-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-2-({11-[(1,5-dimethoxy-1,5-dioxopentan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-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-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]formamido}pentanedioateFormula:
C63H95O25N3Smiles:
COC(=O)CCC(N=C(O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(O)=NC(CCC(=O)OC)C(=O)OC)CCC6(C)CCC45C)C3(C)C)OC(C(O)=NC(CCC(=O)OC)C(=O)OC)C(O)C2O)C(O)C(O)C1O)C(=O)OCAglycone:
COC(=O)CCC(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)OC.COC(=O)CCC(N=CO)C(=O)OC.COC(=O)CCC(N=CO)C(=O)OCSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.81 |
| AlogP: | 3.35 | Num_rotatable_bonds: | 22 |
| MolWt: | 1294.45 | Num_heavy_atoms: | 91 |
| TPSA: | 410.71 | NumAromaticRings: | 0 |
Unique Aglycone
AD49106
Formula: C37H57O7N
Smiles:
COC(=O)CCC(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)OC| HBA: | 8 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 6.78 | Num_rotatable_bonds: | 6 |
| MolWt: | 627.86 | Num_heavy_atoms: | 45 |
| TPSA: | 122.49 | NumAromaticRings: | 0 |
AD49107
Formula: C8H13O5N
Smiles:
COC(=O)CCC(N=CO)C(=O)OC| HBA: | 6 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.62 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 203.19 | Num_heavy_atoms: | 14 |
| TPSA: | 85.19 | NumAromaticRings: | 0 |
