Glycoside
GD120146
Name:
4-{[6-(5-{4-[({2-[6-(5-{5-[4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl}-3-methylpenta-1,3-dien-1-yl)-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetyl}oxy)methyl]-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl}-3-methylpenta-2,4-dien-1-yl)-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetateFormula:
C56H83O17N2ClSmiles:
CC(=O)OC(C)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2CC(O)(CCl)CC(CC(=O)OCC3(O)C(O)C(C=CC(C)=CCC4OC(C)C(N=C(O)C=CC(C)OC(C)=O)CC4C)OC(C)(O)C3O)O2)OC1CAglycone:
C=CC(C)=CCC1OC(C)C(N=C(O)C=CC(C)OC(C)=O)CC1C.COC(=O)CC1CC(O)(CCl)CC(C=CC(C)=CCC2OC(C)C(N=C(O)C=CC(C)OC(C)=O)CC2C)O1Sugarmoiety:
CC1(O)OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.69 |
| AlogP: | 6.08 | Num_rotatable_bonds: | 21 |
| MolWt: | 1079.72 | Num_heavy_atoms: | 75 |
| TPSA: | 282.15 | NumAromaticRings: | 0 |
Unique Aglycone
AD48230
Formula: C20H31O4N
Smiles:
C=CC(C)=CCC1OC(C)C(N=C(O)C=CC(C)OC(C)=O)CC1C| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 4.16 | Num_rotatable_bonds: | 7 |
| MolWt: | 349.47 | Num_heavy_atoms: | 25 |
| TPSA: | 68.12 | NumAromaticRings: | 0 |
AD48231
Formula: C30H44O8NCl
Smiles:
COC(=O)CC1CC(O)(CCl)CC(C=CC(C)=CCC2OC(C)C(N=C(O)C=CC(C)OC(C)=O)CC2C)O1| HBA: | 9 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.69 |
| AlogP: | 4.61 | Num_rotatable_bonds: | 11 |
| MolWt: | 570.12 | Num_heavy_atoms: | 39 |
| TPSA: | 123.88 | NumAromaticRings: | 0 |
