Glycoside
GD140051
Name:
IbomycinFormula:
C91H156O40N2Smiles:
CCC(OC1CCC(OC2CCC(OC3CC(C)(N)C(O)C(C)O3)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC=CCC(O)CC(O)CCC(C)C(OC2CC(OC3OC(CO)C(O)C(O)C3O)C(O)C(COC3OC(C)C(O)C(O)C3O)O2)C2(O)OC(CC(O)C2O)C(C)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)CC(O)CC(O)CC(O)C=CC=CC1CAglycone:
CCC(OC1CCC(OC2CCC(OC3CC(C)(N)C(O)C(C)O3)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC=CCC(O)CC(O)CCC(C)C(O)C2(O)OC(CC(O)C2O)C(C)C(O)CC(O)CC(O)CC(O)C=CC=CC1CSugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1O.CC1OC(OCC2OC(O)CC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 42 | RingCount: | 9 |
| HBD: | 25 | FractionCSP3: | 0.89 |
| AlogP: | -2.7 | Num_rotatable_bonds: | 25 |
| MolWt: | 1918.22 | Num_heavy_atoms: | 133 |
| TPSA: | 668.42 | NumAromaticRings: | 0 |
Unique Aglycone
AD56466
Formula: C65H113O22N
Smiles:
CCC(OC1CCC(OC2CCC(OC3CC(C)(N)C(O)C(C)O3)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC=CCC(O)CC(O)CCC(C)C(O)C2(O)OC(CC(O)C2O)C(C)C(O)CC(O)CC(O)CC(O)C=CC=CC1C| HBA: | 23 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.86 |
| AlogP: | 2.96 | Num_rotatable_bonds: | 13 |
| MolWt: | 1260.6 | Num_heavy_atoms: | 88 |
| TPSA: | 379.92 | NumAromaticRings: | 0 |
Sugarmoiety
SD08545
CC(O)=NC1C(O)OC(CO)C(O)C1O.CC1OC(OCC2OC(O)CC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O