Glycoside
GD007431
Name:
ROKITAMYCINFormula:
C42H69O15NSmiles:
CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@H]3OC)[C@H](O)[C@H]2N(C)C)C[C@]1(C)OC(=O)CCAglycone:
CCC(=O)O.CCCC(=O)O.COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OSugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1Other Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.81 |
| AlogP: | 3.16 | Num_rotatable_bonds: | 13 |
| MolWt: | 828.01 | Num_heavy_atoms: | 58 |
| TPSA: | 206.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD02434
Formula: C20H32O7
Smiles:
COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.7 |
| AlogP: | 1.15 | Num_rotatable_bonds: | 3 |
| MolWt: | 384.47 | Num_heavy_atoms: | 27 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
