Glycoside
...
GD007286

Name:
None

Formula:
C87H67O23N9Cl2S2

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](n4cc5cc6ccccc6cc5c4Sc4nc5ccccc5s4)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(n1cc3cc4ccccc4cc3c1Sc1nc3ccccc3s1)c1ccc(O)c(c1)Oc1cc(O)cc2c1

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

Other Identifiers

Properties
HBA: 32 RingCount: 19
HBD: 17 FractionCSP3: 0.19
AlogP: 9.41 Num_rotatable_bonds: 8
MolWt: 1717.55 Num_heavy_atoms: 121
TPSA: 487.04 NumAromaticRings: 12

Unique Aglycone
AD05942
Formula: C79H54O18N8Cl2S2

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(n1cc3cc4ccccc4cc3c1Sc1nc3ccccc3s1)c1ccc(O)c(c1)Oc1cc(O)cc2c1
HBA: 26 RingCount: 18
HBD: 14 FractionCSP3: 0.12
AlogP: 11.44 Num_rotatable_bonds: 4
MolWt: 1514.36 Num_heavy_atoms: 107
TPSA: 399.02 NumAromaticRings: 12

Sugarmoiety
SD00014

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