Glycoside
GD148120
Name:
ZorbamycinFormula:
C55H85O21N19S2Smiles:
Cc1c(C(O)=NC(C(O)=NC(CCO)C(O)C(C)C(O)=NC(C(O)=NCCC2=NC(c3nc(C(O)=NCCC(=N)N)cs3)CS2)C(C)(C)O)C(OC2OC(C)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(CCO)C(O)C(C)C(O)=NC(C(O)=NCCC2=NC(c3nc(C(O)=NCCC(=N)N)cs3)CS2)C(C)(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=NSugarmoiety:
CC1OC(O)C(OC2OC(CO)C(O)C(OC(=N)O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 6 |
| HBD: | 28 | FractionCSP3: | 0.64 |
| AlogP: | -1.94 | Num_rotatable_bonds: | 35 |
| MolWt: | 1412.53 | Num_heavy_atoms: | 97 |
| TPSA: | 697.56 | NumAromaticRings: | 3 |
Unique Aglycone
AD59286
Formula: C42H64O11N18S2
Smiles:
Cc1c(C(O)=NC(C(O)=NC(CCO)C(O)C(C)C(O)=NC(C(O)=NCCC2=NC(c3nc(C(O)=NCCC(=N)N)cs3)CS2)C(C)(C)O)C(O)c2cnc[nH]2)nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c1=N| HBA: | 29 | RingCount: | 4 |
| HBD: | 22 | FractionCSP3: | 0.55 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 29 |
| MolWt: | 1061.22 | Num_heavy_atoms: | 73 |
| TPSA: | 526.41 | NumAromaticRings: | 3 |
