Glycoside
GD140991
Name:
4''-O-Carbamoyl Ansamitocinoside P-3Formula:
C39H52O15N3ClSmiles:
COc1cc2cc(c1Cl)N(C1OC(CO)C(OC(=N)O)C(O)C1O)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(N=C(O)O1)C(OC)C=CC=C(C)C2Aglycone:
COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(N=C(O)O1)C(OC)C=CC=C(C)C2Sugarmoiety:
N=C(O)OC1C(CO)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.63 |
| AlogP: | 2.22 | Num_rotatable_bonds: | 7 |
| MolWt: | 826.29 | Num_heavy_atoms: | 57 |
| TPSA: | 262.88 | NumAromaticRings: | 1 |
Unique Aglycone
AD56835
Formula: C32H41O9N2Cl
Smiles:
COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(N=C(O)O1)C(OC)C=CC=C(C)C2| HBA: | 11 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.58 |
| AlogP: | 4.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 621.13 | Num_heavy_atoms: | 43 |
| TPSA: | 148.44 | NumAromaticRings: | 1 |
