Glycoside
...
GD013495

Name:
None

Formula:
C168H185O61N21Cl4

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)CNC(=O)C(CC(=O)NCC(=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)CNC(=O)CC(NC(=O)COCCO)C(=O)NCC(=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: 82 RingCount: 26
HBD: 44 FractionCSP3: 0.42
AlogP: 1.32 Num_rotatable_bonds: 46
MolWt: 3568.18 Num_heavy_atoms: 250
TPSA: 1254.96 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
AD10060
Formula: C46H65O19N5

Smiles:
Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)CNC(=O)CC(NC(=O)COCCO)C(=O)NCC(=O)Oc1c(C)cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc1C
HBA: 24 RingCount: 4
HBD: 10 FractionCSP3: 0.59
AlogP: -0.51 Num_rotatable_bonds: 20
MolWt: 992.04 Num_heavy_atoms: 70
TPSA: 345.4 NumAromaticRings: 2

Sugarmoiety
SD00019

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