Glycoside
...
GD022996

Name:
THEOPALAUAMIDE

Formula:
C77H101O27N15

Smiles:
CC(=O)C[C@@H]1NC(=O)[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)CCC[C@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@H](C)c3ccccc3)NC(=O)[C@H]([C@H](O)C(N)=O)NC1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@H](O)C=C(C)C=Cc1ccccc1)CC(=O)N[C@H](CO)C(=O)N2

Aglycone:
CC(=O)CC1NC(=O)C2Cn3c[nH+]c(c3)CC(NC(=O)CCCC(C(=O)[O-])NC(=O)C(O)CNC(=O)C(C(C)c3ccccc3)NC(=O)C(C(O)C(N)=O)NC1=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)C=C(C)C=Cc1ccccc1)CC(=O)NC(CO)C(=O)N2

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

Other Identifiers

Properties
HBA: 42 RingCount: 7
HBD: 24 FractionCSP3: 0.48
AlogP: -11.3 Num_rotatable_bonds: 18
MolWt: 1668.73 Num_heavy_atoms: 119
TPSA: 669.83 NumAromaticRings: 4

Unique Aglycone
AD15515
Formula: C71H91O22N15

Smiles:
CC(=O)CC1NC(=O)C2Cn3c[nH+]c(c3)CC(NC(=O)CCCC(C(=O)[O-])NC(=O)C(O)CNC(=O)C(C(C)c3ccccc3)NC(=O)C(C(O)C(N)=O)NC1=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)C=C(C)C=Cc1ccccc1)CC(=O)NC(CO)C(=O)N2
HBA: 37 RingCount: 6
HBD: 21 FractionCSP3: 0.44
AlogP: -8.75 Num_rotatable_bonds: 16
MolWt: 1506.59 Num_heavy_atoms: 108
TPSA: 589.94 NumAromaticRings: 4

Sugarmoiety
SD00003

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