Glycoside
...
GD003168

Name:
None

Formula:
C90H95O25N11Cl2

Smiles:
CC(C)C[C@H](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)NCC(=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]2O[C@@H]2C[C@@](C)(Nc3cccnc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(CCc1ccccc1)CCc1ccccc1

Aglycone:
CC(C)CC(C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(CCc1ccccc1)CCc1ccccc1.CC1OC(O)CC(C)(Nc2cccnc2)C1O

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

Other Identifiers

Properties
HBA: 36 RingCount: 15
HBD: 20 FractionCSP3: 0.36
AlogP: 4.34 Num_rotatable_bonds: 23
MolWt: 1777.69 Num_heavy_atoms: 126
TPSA: 549.7 NumAromaticRings: 8

Unique Aglycone
AD02902
Formula: C72H69O18N9Cl2

Smiles:
CC(C)CC(C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(CCc1ccccc1)CCc1ccccc1
HBA: 27 RingCount: 12
HBD: 16 FractionCSP3: 0.27
AlogP: 5.08 Num_rotatable_bonds: 16
MolWt: 1395.27 Num_heavy_atoms: 99
TPSA: 427.17 NumAromaticRings: 7
AD02903
Formula: C12H18O3N2

Smiles:
CC1OC(O)CC(C)(Nc2cccnc2)C1O
HBA: 5 RingCount: 2
HBD: 3 FractionCSP3: 0.58
AlogP: 0.74 Num_rotatable_bonds: 2
MolWt: 238.29 Num_heavy_atoms: 17
TPSA: 74.61 NumAromaticRings: 1

Sugarmoiety
SD00003

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