Glycoside
...
GD023531

Name:
None

Formula:
C85H69O25N9Cl2

Smiles:
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C[C@@H]2NC(=O)[C@H](Nc4c(NCc5ccc(-c6ccccc6)cc5)c(=O)c4=O)c4ccc(O)c(c4)Oc4cc(O)cc(c4)[C@H](NC2=O)C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H]1C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O

Aglycone:
O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(Nc1c(NCc3ccc(-c4ccccc4)cc3)c(=O)c1=O)c1ccc(O)c(c1)Oc1cc(O)cc2c1

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 34 RingCount: 17
HBD: 19 FractionCSP3: 0.2
AlogP: 5.98 Num_rotatable_bonds: 11
MolWt: 1663.41 Num_heavy_atoms: 119
TPSA: 527.42 NumAromaticRings: 10

Unique Aglycone
AD15813
Formula: C77H56O20N8Cl2

Smiles:
O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(Nc1c(NCc3ccc(-c4ccccc4)cc3)c(=O)c1=O)c1ccc(O)c(c1)Oc1cc(O)cc2c1
HBA: 28 RingCount: 16
HBD: 16 FractionCSP3: 0.13
AlogP: 8.01 Num_rotatable_bonds: 7
MolWt: 1460.21 Num_heavy_atoms: 105
TPSA: 439.4 NumAromaticRings: 10

Sugarmoiety
SD00014

CC(=O)NC1C(O)OC(CO)C(O)C1O