Glycoside
...
GD029099

Name:
None

Formula:
C116H118O27N10Cl2

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](n4cc(CCOc5c6cc(C(C)(C)C)cc5Cc5cc(C(C)(C)C)cc(c5O)Cc5cc(C(C)(C)C)cc(c5O)Cc5cc(C(C)(C)C)cc(c5O)C6)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:
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCc1cn(C3C(=O)NC4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(O)C6NC(=O)C(NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC5=O)nn1)Cc1cc(C(C)(C)C)cc(c1O)C2

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

Other Identifiers

Properties
HBA: 37 RingCount: 20
HBD: 21 FractionCSP3: 0.34
AlogP: 13.53 Num_rotatable_bonds: 10
MolWt: 2131.15 Num_heavy_atoms: 153
TPSA: 573.01 NumAromaticRings: 12

Unique Aglycone
AD18971
Formula: C108H105O22N9Cl2

Smiles:
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCc1cn(C3C(=O)NC4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(O)C6NC(=O)C(NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC5=O)nn1)Cc1cc(C(C)(C)C)cc(c1O)C2
HBA: 31 RingCount: 19
HBD: 18 FractionCSP3: 0.3
AlogP: 15.56 Num_rotatable_bonds: 6
MolWt: 1927.95 Num_heavy_atoms: 139
TPSA: 484.99 NumAromaticRings: 12

Sugarmoiety
SD00014

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