Glycoside
...
GD022427

Name:
None

Formula:
C182H213O67N25Cl4

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(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NC(=O)OCc3cc(C)c(OC(=O)NCCOCCOCCNC(=O)CNC(=O)C(CC(=O)NCC(=O)NCCOCCOCCNC(=O)Oc4c(C)cc(COC(=O)NC5(C)CC(OC6C(Oc7c8cc9cc7Oc7ccc(cc7Cl)[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]9C(=O)N[C@@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c9cc(O)cc(O)c9-c9cc7ccc9O)[C@H](O)c7ccc(c(Cl)c7)O8)OC(CO)C(O)C6O)OC(C)C5O)cc4C)NC(=O)COCCO)c(C)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@@H]1O

Aglycone:
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.Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)NCCOCCOCCNC(=O)CNC(=O)CC(NC(=O)COCCO)C(=O)NCC(=O)NCCOCCOCCNC(=O)Oc1c(C)cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc1C

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

Other Identifiers

Properties
HBA: 92 RingCount: 26
HBD: 48 FractionCSP3: 0.46
AlogP: -0.01 Num_rotatable_bonds: 64
MolWt: 3916.58 Num_heavy_atoms: 274
TPSA: 1374.14 NumAromaticRings: 12

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
AD15205
Formula: C60H93O25N9

Smiles:
Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)NCCOCCOCCNC(=O)CNC(=O)CC(NC(=O)COCCO)C(=O)NCC(=O)NCCOCCOCCNC(=O)Oc1c(C)cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc1C
HBA: 34 RingCount: 4
HBD: 14 FractionCSP3: 0.65
AlogP: -1.84 Num_rotatable_bonds: 38
MolWt: 1340.44 Num_heavy_atoms: 94
TPSA: 464.58 NumAromaticRings: 2

Sugarmoiety
SD00019

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