Glycoside
GD006246
Name:
RUDOLPHOMYCINFormula:
C42H52O16N2Smiles:
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4O[C@H](C)C(=O)C=C4N)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OCAglycone:
CC1OC(O)C(N)=CC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OCSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.57 |
| AlogP: | 1.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 840.88 | Num_heavy_atoms: | 60 |
| TPSA: | 263.3 | NumAromaticRings: | 2 |
Unique Aglycone
AD00816
Formula: C30H35O11N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC| HBA: | 12 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 1.86 | Num_rotatable_bonds: | 5 |
| MolWt: | 585.61 | Num_heavy_atoms: | 42 |
| TPSA: | 183.29 | NumAromaticRings: | 2 |
AD04119
Formula: C6H9O3N
Smiles:
CC1OC(O)C(N)=CC1=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.86 | Num_rotatable_bonds: | 0 |
| MolWt: | 143.14 | Num_heavy_atoms: | 10 |
| TPSA: | 72.55 | NumAromaticRings: | 0 |
