Glycoside
GD114880
Name:
Ansacarbamitocin B1Formula:
C38H49O15N4ClSmiles:
CN=C(O)OC1CC(=O)N(C2OC(COC(C)=O)C(OC(=N)O)C(O)C2O)c2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(O)=N2)C(C)C=C1CAglycone:
CN=C(O)OC1CC(=O)Nc2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(O)=N2)C(C)C=C1C.COC(C)=OSugarmoiety:
N=C(O)OC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.54 |
| AlogP: | 2.63 | Num_rotatable_bonds: | 6 |
| MolWt: | 825.26 | Num_heavy_atoms: | 57 |
| TPSA: | 282.94 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45335
Formula: C29H36O8N3Cl
Smiles:
CN=C(O)OC1CC(=O)Nc2cc(cc(O)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(O)=N2)C(C)C=C1C| HBA: | 11 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.46 |
| AlogP: | 4.35 | Num_rotatable_bonds: | 2 |
| MolWt: | 578.06 | Num_heavy_atoms: | 40 |
| TPSA: | 162.43 | NumAromaticRings: | 1 |
