Glycoside
...
GD006100

Name:
None

Formula:
C75H96O27N16Br2

Smiles:
CC(C=Cc1ccc(Br)cc1)=C[C@H](O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@@H]2Cn3cc([n+]([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3)C[C@H](NC(=O)C[C@H](O)C[C@H](C(=O)[O-])NC(=O)CCNC(=O)[C@H](Cc3ccc(Br)cc3)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N1

Aglycone:
CC(C=Cc1ccc(Br)cc1)=CC(O)C1CC(=O)NC(CO)C(=O)NC2Cn3c[nH+]c(c3)CC(NC(=O)CC(O)CC(C(=O)[O-])NC(=O)CCNC(=O)C(Cc3ccc(Br)cc3)NC(=O)C(C(O)C(N)=O)NC(=O)C(CC(N)=O)NC2=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)N1

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

Other Identifiers

Properties
HBA: 43 RingCount: 7
HBD: 26 FractionCSP3: 0.47
AlogP: -11.44 Num_rotatable_bonds: 18
MolWt: 1813.49 Num_heavy_atoms: 120
TPSA: 695.85 NumAromaticRings: 4

Unique Aglycone
AD05074
Formula: C69H86O22N16Br2

Smiles:
CC(C=Cc1ccc(Br)cc1)=CC(O)C1CC(=O)NC(CO)C(=O)NC2Cn3c[nH+]c(c3)CC(NC(=O)CC(O)CC(C(=O)[O-])NC(=O)CCNC(=O)C(Cc3ccc(Br)cc3)NC(=O)C(C(O)C(N)=O)NC(=O)C(CC(N)=O)NC2=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)N1
HBA: 38 RingCount: 6
HBD: 23 FractionCSP3: 0.42
AlogP: -8.89 Num_rotatable_bonds: 16
MolWt: 1651.35 Num_heavy_atoms: 109
TPSA: 615.96 NumAromaticRings: 4

Sugarmoiety
SD00003

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