Glycoside
GD126229
Name:
Bleomycin A2'-AFormula:
C54H82O21N18S2Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCN)cs3)cs2)C(C)O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(=N)O)C2O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NAglycone:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCN)cs3)cs2)C(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NSugarmoiety:
N=C(O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 39 | RingCount: | 6 |
| HBD: | 27 | FractionCSP3: | 0.61 |
| AlogP: | -2.22 | Num_rotatable_bonds: | 35 |
| MolWt: | 1383.49 | Num_heavy_atoms: | 95 |
| TPSA: | 674.24 | NumAromaticRings: | 4 |
Unique Aglycone
AD51064
Formula: C41H61O10N17S2
Smiles:
Cc1c(C(O)=NC(C(O)=NC(C)C(O)C(C)C(O)=NC(C(O)=NCCc2nc(-c3nc(C(O)=NCCCCN)cs3)cs2)C(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=N| HBA: | 27 | RingCount: | 4 |
| HBD: | 20 | FractionCSP3: | 0.51 |
| AlogP: | 1.62 | Num_rotatable_bonds: | 28 |
| MolWt: | 1016.18 | Num_heavy_atoms: | 70 |
| TPSA: | 482.86 | NumAromaticRings: | 4 |
