Glycoside
GD001708
Name:
CALICHEAMICIN DELTA1 IFormula:
C54H72O21N3S4ISmiles:
CNC1COC(OC2C(OC3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3C4=CCSSSC)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OCAglycone:
CNC1COC(O)CC1OC.COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OCSugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.65 |
| AlogP: | 2.81 | Num_rotatable_bonds: | 21 |
| MolWt: | 1354.34 | Num_heavy_atoms: | 83 |
| TPSA: | 308.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD01088
Formula: C18H17O5NS3
Smiles:
COC(=O)NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 5 |
| MolWt: | 423.54 | Num_heavy_atoms: | 27 |
| TPSA: | 95.86 | NumAromaticRings: | 0 |
AD01089
Formula: C16H22O7NSI
Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC| HBA: | 8 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 5 |
| MolWt: | 499.32 | Num_heavy_atoms: | 26 |
| TPSA: | 120.47 | NumAromaticRings: | 1 |
AD01683
Formula: C7H15O3N
Smiles:
CNC1COC(O)CC1OC| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 2 |
| MolWt: | 161.2 | Num_heavy_atoms: | 11 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
