Glycoside
...
GD130688

Name:
Demethyl-Balhimycin

Formula:
C67H71O24N9Cl2

Smiles:
CC(C)CC(N)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O

Aglycone:
CC(C)CC(N)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 33 RingCount: 12
HBD: 21 FractionCSP3: 0.4
AlogP: 6.15 Num_rotatable_bonds: 12
MolWt: 1433.23 Num_heavy_atoms: 100
TPSA: 563.25 NumAromaticRings: 5

Unique Aglycone
AD52956
Formula: C61H61O19N9Cl2

Smiles:
CC(C)CC(N)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 28 RingCount: 11
HBD: 18 FractionCSP3: 0.34
AlogP: 8.67 Num_rotatable_bonds: 9
MolWt: 1271.09 Num_heavy_atoms: 89
TPSA: 484.1 NumAromaticRings: 5

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O