Glycoside
...
GD021121

Name:
DEMETHYLVANCOMYCIN

Formula:
C67H73O24N9Cl2

Smiles:
CC(C)C[C@H](N)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

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(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.CC1OC(O)CC(C)(N)C1O

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

Other Identifiers

Properties
HBA: 33 RingCount: 12
HBD: 22 FractionCSP3: 0.42
AlogP: -0.15 Num_rotatable_bonds: 12
MolWt: 1435.24 Num_heavy_atoms: 100
TPSA: 544.48 NumAromaticRings: 5

Unique Aglycone
AD00183
Formula: C7H15O3N

Smiles:
CC1OC(O)CC(C)(N)C1O
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -0.81 Num_rotatable_bonds: 0
MolWt: 161.2 Num_heavy_atoms: 11
TPSA: 75.71 NumAromaticRings: 0
AD02788
Formula: C54H50O17N8Cl2

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(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 25 RingCount: 10
HBD: 17 FractionCSP3: 0.27
AlogP: 2.13 Num_rotatable_bonds: 7
MolWt: 1129.92 Num_heavy_atoms: 79
TPSA: 420.85 NumAromaticRings: 5

Sugarmoiety
SD00003

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