Glycoside
...
GD005569

Name:
COUMERMYCIN SODIUM

Formula:
C55H58O20N5

Smiles:
CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C

Aglycone:
Cc1c(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)O)[nH]1

Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)C.COC1C(O)C(O)C(O)OC1(C)C

Other Identifiers

Properties
HBA: 25 RingCount: 9
HBD: 8 FractionCSP3: 0.38
AlogP: 4.94 Num_rotatable_bonds: 14
MolWt: 1109.08 Num_heavy_atoms: 80
TPSA: 357.72 NumAromaticRings: 7

Unique Aglycone
AD00152
Formula: C6H7O2N

Smiles:
Cc1ccc(C(=O)O)[nH]1
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 0.17
AlogP: 1.02 Num_rotatable_bonds: 1
MolWt: 125.13 Num_heavy_atoms: 9
TPSA: 53.09 NumAromaticRings: 1
AD04716
Formula: C27H20O10N3

Smiles:
Cc1c(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O
HBA: 13 RingCount: 5
HBD: 6 FractionCSP3: 0.11
AlogP: 2.85 Num_rotatable_bonds: 4
MolWt: 546.47 Num_heavy_atoms: 40
TPSA: 218.16 NumAromaticRings: 5

Sugarmoiety
SD00171

COC1C(O)C(O)C(O)OC1(C)C.COC1C(O)C(O)C(O)OC1(C)C