Glycoside
...
GD035567

Name:
None

Formula:
C99H111O37N11Cl2S2

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(n4cc(COCCOCCOCCOCCN5C(=O)C(SCCOCCOCCOCCO)=C(SCCOCCOCCOCCO)C5=O)nn4)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)NC3c4cc(c(O)c(c4)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC4=O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc(COCCOCCOCCOCCN3C(=O)C(SCCOCCOCCOCCO)=C(SCCOCCOCCOCCO)C3=O)nn1)c1ccc(O)c(c1)Oc1cc(O)cc2c1

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

Other Identifiers

Properties
HBA: 48 RingCount: 16
HBD: 20 FractionCSP3: 0.43
AlogP: 2.62 Num_rotatable_bonds: 44
MolWt: 2158.03 Num_heavy_atoms: 149
TPSA: 673.23 NumAromaticRings: 8

Unique Aglycone
AD22497
Formula: C91H98O32N10Cl2S2

Smiles:
O=C1NC2C(=O)NC3c4cc(c(O)c(c4)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC4=O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc(COCCOCCOCCOCCN3C(=O)C(SCCOCCOCCOCCO)=C(SCCOCCOCCOCCO)C3=O)nn1)c1ccc(O)c(c1)Oc1cc(O)cc2c1
HBA: 42 RingCount: 15
HBD: 17 FractionCSP3: 0.39
AlogP: 4.66 Num_rotatable_bonds: 40
MolWt: 1954.84 Num_heavy_atoms: 135
TPSA: 585.21 NumAromaticRings: 8

Sugarmoiety
SD00014

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