Glycoside
GD143645
Name:
TrisarubicinolFormula:
C40H51O15NSmiles:
CC1OC(OC2C(O)CC(OC3C(C)OC(OC4CC(O)(C(C)O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(O)cccc4C6=O)CC3N(C)C)OC2C)CCC1=OAglycone:
CC1OC(O)CCC1=O.CC1OC(OC2CC(O)(C(C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC(N(C)C)C1OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.62 |
| AlogP: | 2.12 | Num_rotatable_bonds: | 8 |
| MolWt: | 785.84 | Num_heavy_atoms: | 56 |
| TPSA: | 231.21 | NumAromaticRings: | 2 |
Unique Aglycone
AD00014
Formula: C6H10O3
Smiles:
CC1OC(O)CCC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.14 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD57761
Formula: C28H33O10N
Smiles:
CC1OC(OC2CC(O)(C(C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)CC(N(C)C)C1O| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 4 |
| MolWt: | 543.57 | Num_heavy_atoms: | 39 |
| TPSA: | 177.22 | NumAromaticRings: | 2 |
