Glycoside
...
GD024050

Name:
None

Formula:
C142H160O48N18Cl4S2

Smiles:
CN[C@@H](CC(C)C)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]2OC2C[C@](C)(NCCCSSCCCN[C@]3(C)C[C@@H](O[C@H]4[C@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]7C(=O)N[C@@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@H](CO)[C@H](O)[C@@H]4O)O[C@@H](C)[C@H]3O)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O

Aglycone:
CC1OC(O)CC(C)(NCCCSSCCCNC2(C)CC(O)OC(C)C2O)C1O.CNC(CC(C)C)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.CNC(CC(C)C)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

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

Other Identifiers

Properties
HBA: 66 RingCount: 24
HBD: 40 FractionCSP3: 0.45
AlogP: 2.65 Num_rotatable_bonds: 37
MolWt: 3044.82 Num_heavy_atoms: 210
TPSA: 1033.0 NumAromaticRings: 10

Unique Aglycone
AD00637
Formula: C55H52O17N8Cl2

Smiles:
CNC(CC(C)C)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: 16 FractionCSP3: 0.28
AlogP: 2.4 Num_rotatable_bonds: 8
MolWt: 1143.94 Num_heavy_atoms: 80
TPSA: 406.86 NumAromaticRings: 5
AD16098
Formula: C20H40O6N2S2

Smiles:
CC1OC(O)CC(C)(NCCCSSCCCNC2(C)CC(O)OC(C)C2O)C1O
HBA: 8 RingCount: 2
HBD: 6 FractionCSP3: 1.0
AlogP: 0.82 Num_rotatable_bonds: 11
MolWt: 468.68 Num_heavy_atoms: 30
TPSA: 123.44 NumAromaticRings: 0

Sugarmoiety
SD00019

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