Glycoside
GD128257
Name:
Roseorubicin AFormula:
C54H78O18N2Smiles:
CCC1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(OC2CCC(O)OC2C)CCC1O.CCC1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(O)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 6 | FractionCSP3: | 0.74 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 13 |
| MolWt: | 1043.21 | Num_heavy_atoms: | 74 |
| TPSA: | 254.3 | NumAromaticRings: | 2 |
Unique Aglycone
AD01640
Formula: C12H22O5
Smiles:
CC1OC(OC2CCC(O)OC2C)CCC1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 2 |
| MolWt: | 246.3 | Num_heavy_atoms: | 17 |
| TPSA: | 68.15 | NumAromaticRings: | 0 |
AD49882
Formula: C36H48O11N2
Smiles:
CCC1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(O)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O| HBA: | 13 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 2.6 | Num_rotatable_bonds: | 7 |
| MolWt: | 684.78 | Num_heavy_atoms: | 49 |
| TPSA: | 178.69 | NumAromaticRings: | 2 |
